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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:56 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041744

Secondary Accession Numbers

HMDB41744

Metabolite Identification

Common Name

Hesperetin 5,7-O-diglucuronide

Description

Hesperetin 5,7-O-diglucuronide 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 very few articles have been published on Hesperetin 5,7-O-diglucuronide.

Structure

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


  Mrv0541 09211208332D          

 46 50  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
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   -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
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   -1.5221   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  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
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 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
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
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 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
 37 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

HMDB0041744
     RDKit          3D
Hesperetin 5,7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4820   -6.9438    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -5.6215    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -4.6751    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -5.0191    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -4.0813    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1160    1.6773   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.0685   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5642   -1.5802    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7068    2.1630   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 14 28  1  0
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 41 31  1  0
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 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
 44 75  1  0
 46 76  1  0
M  END


  Mrv0541 09211208332D          

 46 50  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
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    2.0502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3800   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3800   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2366   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2366   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8077   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -5.7750    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
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 21 22  1  0  0  0  0
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 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
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
 37 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041744

> <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[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1

> <INCHI_KEY>
DDHZYRQUEFLRIC-HXPBIGRZSA-N

> <FORMULA>
C28H30O18

> <MOLECULAR_WEIGHT>
654.527

> <EXACT_MASS>
654.143214156

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
60.88674672976504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.8681503259999999

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9936052856614124

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.390595616711509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986544082733

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
141.77660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041744
     RDKit          3D
Hesperetin 5,7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4820   -6.9438    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -5.6215    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -4.6751    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -5.0191    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -4.0813    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.7922    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -1.7774    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.4962   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4472   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.6773   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.0685   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -1.4479   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.9176   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.0718   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.6414   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2406    0.0374    2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -1.9190    0.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5642   -1.5802    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194   -2.1377   -0.8045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3948   -3.5268   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.3693   -1.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7571   -0.2161   -1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.2871   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    0.8132   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    2.1630   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.2171   -0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0725    4.1070   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    5.1200   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4870    6.0604   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    5.8449   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    7.1927   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    5.9331    0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1740    6.6125   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    5.1075    1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5221    5.9222    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    4.0336    1.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2363    3.2360    2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.2773   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -2.4231   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -3.3828   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -3.0360   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -7.3603    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647   -6.9791    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -7.5808    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -6.0373    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -4.3229    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.5219    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.7500   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.0710    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.9736   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.1102    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    0.0582    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    0.3544    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -2.8126    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0618   -2.4490    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -1.9138   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -3.7398   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.9732   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -0.3398   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.9777   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.9421   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    4.7288   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    7.1971   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    6.7138    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    7.5866    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6662    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    6.8818    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    4.5783    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.2478    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.4359   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -2.0949   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
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 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 34 36  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 12 43  1  0
  6 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 43  7  1  0
 29 11  1  0
 41 31  1  0
 26 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  8 53  1  0
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 13 55  1  0
 16 56  1  1
 18 57  1  6
 21 58  1  0
 22 59  1  1
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 25 62  1  0
 26 63  1  6
 27 64  1  0
 28 65  1  0
 31 66  1  1
 33 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
 44 75  1  0
 46 76  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
HETATM   35  C   UNK     0      -4.175  -6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.509  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.509  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.175  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.175 -10.780   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.841  -8.470   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.508  -9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.841  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.508  -6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.842  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.176  -8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.842 -10.780   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   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0041744
HETATM    1  C1  UNL     1       7.482  -6.944   0.453  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.741  -5.622   0.039  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.702  -4.675   0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.466  -5.019   0.602  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.446  -4.081   0.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.726  -2.792   0.278  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.652  -1.777   0.354  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.017  -0.496  -0.346  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.882   0.447  -0.254  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.116   1.677  -0.231  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.527  -0.068  -0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.336  -1.448  -0.170  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.052  -1.918  -0.113  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.073  -1.072  -0.078  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.317  -1.641  -0.021  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.534  -0.979   0.021  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.108  -1.272   1.260  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.417  -0.798   1.212  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.952  -0.449   2.524  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.265  -0.579   3.565  1.00  0.00           O  
HETATM   21  O6  UNL     1      -7.241   0.037   2.648  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.214  -1.919   0.540  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.564  -1.580   0.483  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.619  -2.138  -0.804  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.395  -3.527  -0.955  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.407  -1.369  -1.132  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.757  -0.216  -1.833  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.820   0.287  -0.104  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.473   0.813  -0.162  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.707   2.163  -0.188  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.183   3.217  -0.169  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.073   4.107  -1.228  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.848   5.120  -1.270  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.487   6.060  -2.358  1.00  0.00           C  
HETATM   35  O12 UNL     1       0.525   5.845  -3.055  1.00  0.00           O  
HETATM   36  O13 UNL     1      -1.260   7.193  -2.623  1.00  0.00           O  
HETATM   37  C24 UNL     1      -0.935   5.933   0.003  1.00  0.00           C  
HETATM   38  O14 UNL     1      -2.174   6.612  -0.052  1.00  0.00           O  
HETATM   39  C25 UNL     1      -0.944   5.107   1.245  1.00  0.00           C  
HETATM   40  O15 UNL     1      -0.522   5.922   2.309  1.00  0.00           O  
HETATM   41  C26 UNL     1       0.131   4.034   1.096  1.00  0.00           C  
HETATM   42  O16 UNL     1       0.236   3.236   2.213  1.00  0.00           O  
HETATM   43  O17 UNL     1       2.449  -2.277  -0.205  1.00  0.00           O  
HETATM   44  C27 UNL     1       5.956  -2.423  -0.200  1.00  0.00           C  
HETATM   45  C28 UNL     1       6.952  -3.383  -0.273  1.00  0.00           C  
HETATM   46  O18 UNL     1       8.223  -3.036  -0.758  1.00  0.00           O  
HETATM   47  H1  UNL     1       6.544  -7.360   0.024  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.365  -6.979   1.566  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.368  -7.581   0.223  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.268  -6.037   0.918  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.463  -4.323   1.056  1.00  0.00           H  
HETATM   52  H6  UNL     1       3.487  -1.522   1.445  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.237  -0.750  -1.404  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.937  -0.071   0.128  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.149  -2.974  -0.092  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.370   0.110   0.026  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.469   0.058   0.480  1.00  0.00           H  
HETATM   58  H12 UNL     1      -7.803   0.354   1.855  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.091  -2.813   1.186  1.00  0.00           H  
HETATM   60  H14 UNL     1      -8.062  -2.449   0.338  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.429  -1.914  -1.562  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.710  -3.740  -0.260  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.787  -1.973  -1.845  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.787  -0.340  -2.802  1.00  0.00           H  
HETATM   65  H19 UNL     1      -1.653   0.978  -0.080  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.254   2.942  -0.134  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.868   4.729  -1.529  1.00  0.00           H  
HETATM   68  H22 UNL     1      -2.244   7.197  -2.378  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.157   6.714   0.058  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.063   7.587   0.042  1.00  0.00           H  
HETATM   71  H25 UNL     1      -1.934   4.666   1.462  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.541   6.882   2.077  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.082   4.578   0.928  1.00  0.00           H  
HETATM   74  H28 UNL     1       1.159   3.248   2.568  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.226  -1.436  -0.534  1.00  0.00           H  
HETATM   76  H30 UNL     1       8.402  -2.095  -1.048  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   44
CONECT    7    8   43   52
CONECT    8    9   53   54
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   43
CONECT   13   14   14   55
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   56
CONECT   17   18
CONECT   18   19   22   57
CONECT   19   20   20   21
CONECT   21   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   26   61
CONECT   25   62
CONECT   26   27   63
CONECT   27   64
CONECT   28   29   29   65
CONECT   29   30
CONECT   30   31
CONECT   31   32   41   66
CONECT   32   33
CONECT   33   34   37   67
CONECT   34   35   35   36
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
CONECT   44   45   45   75
CONECT   45   46
CONECT   46   76
END

HMDB0041744
     RDKit          3D
Hesperetin 5,7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
    7.4820   -6.9438    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -5.6215    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -4.6751    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -5.0191    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -4.0813    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.7922    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -1.7774    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.4962   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4472   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.6773   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.0685   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -1.4479   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.9176   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.0718   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.6414   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -0.9789    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1075   -1.2719    1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.7982    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9517   -0.4493    2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.5794    3.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    0.0374    2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -1.9190    0.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5642   -1.5802    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194   -2.1377   -0.8045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3948   -3.5268   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.3693   -1.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7571   -0.2161   -1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.2871   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    0.8132   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    2.1630   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.2171   -0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0725    4.1070   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    5.1200   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4870    6.0604   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    5.8449   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    7.1927   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    5.9331    0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1740    6.6125   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    5.1075    1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5221    5.9222    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    4.0336    1.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2363    3.2360    2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.2773   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -2.4231   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -3.3828   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -3.0360   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -7.3603    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647   -6.9791    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -7.5808    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -6.0373    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -4.3229    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.5219    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.7500   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.0710    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.9736   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.1102    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    0.0582    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    0.3544    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -2.8126    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0618   -2.4490    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -1.9138   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -3.7398   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.9732   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -0.3398   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.9777   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.9421   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    4.7288   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    7.1971   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    6.7138    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    7.5866    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6662    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    6.8818    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    4.5783    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.2478    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.4359   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -2.0949   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 12 43  1  0
  6 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 43  7  1  0
 29 11  1  0
 41 31  1  0
 26 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 13 55  1  0
 16 56  1  1
 18 57  1  6
 21 58  1  0
 22 59  1  1
 23 60  1  0
 24 61  1  6
 25 62  1  0
 26 63  1  6
 27 64  1  0
 28 65  1  0
 31 66  1  1
 33 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  1
 40 72  1  0
 41 73  1  6
 42 74  1  0
 44 75  1  0
 46 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₈H₃₀O₁₈

Average Molecular Weight

654.527

Monoisotopic Molecular Weight

654.143214156

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6S)-6-[(5-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-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[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041744)

Organ

Liver (HMDB: HMDB0041744)
Kidney (HMDB: HMDB0041744)

Excreta

Biofluid or Excreta

Urine (PMID: 20100371)

Cellular substructure

Extracellular (HMDB: HMDB0041744)
Cytoplasm (HMDB: HMDB0041744)

Source

Endogenous

Endogenous (HMDB: HMDB0041744)

Plant

Plant (HMDB: HMDB0041744)

Exogenous

Food

Food (HMDB: HMDB0041744)

Exogenous (HMDB: HMDB0041744)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041744)

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	4.13 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.78 m³·mol⁻¹	ChemAxon
Polarizability	60.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.202	30932474
DeepCCS	[M-H]-	220.478	30932474
DeepCCS	[M-2H]-	254.542	30932474
DeepCCS	[M+Na]+	228.48	30932474
AllCCS	[M+H]+	237.7	32859911
AllCCS	[M+H-H2O]+	236.8	32859911
AllCCS	[M+NH4]+	238.6	32859911
AllCCS	[M+Na]+	238.8	32859911
AllCCS	[M-H]-	236.0	32859911
AllCCS	[M+Na-2H]-	238.4	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5,7-O-diglucuronide	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[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5896.8	Standard polar	33892256
Hesperetin 5,7-O-diglucuronide	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[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4866.1	Standard non polar	33892256
Hesperetin 5,7-O-diglucuronide	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[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5837.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 5,7-O-diglucuronide,1TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5355.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5343.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5309.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5337.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,isomer #5	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5312.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5341.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,isomer #7	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5317.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,isomer #8	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5333.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TMS,isomer #9	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5311.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5224.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #10	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5194.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #11	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5217.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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)[C@H]4O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5180.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5219.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #14	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5187.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #15	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5217.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #16	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5148.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #17	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5198.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5146.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #19	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5183.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5266.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #20	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5158.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #21	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5181.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #22	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5178.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #23	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5179.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #24	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5219.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #25	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5188.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #26	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5216.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #27	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5172.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #28	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5182.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #29	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5155.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5231.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #30	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5180.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #31	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5187.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #32	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5198.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #33	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5214.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #34	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5155.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #35	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5196.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #36	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5178.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5266.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #5	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5223.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5267.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #7	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5235.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #8	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5264.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TMS,isomer #9	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5186.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5126.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #10	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5124.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #11	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5163.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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)[C@H]4O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5126.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5165.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #14	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5145.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #15	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5083.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #16	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5122.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #17	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5082.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5123.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #19	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5128.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5082.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #20	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5167.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #21	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5130.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #22	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5169.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #23	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5129.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #24	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5088.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #25	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5126.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #26	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5147.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #27	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5161.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #28	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5145.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #29	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5058.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5125.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #30	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5088.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #31	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5063.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #32	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5078.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #33	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5050.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #34	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5081.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #35	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5107.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #36	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5059.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #37	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5086.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #38	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5052.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #39	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5085.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #4	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5106.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #40	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5074.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #41	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5104.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #42	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5068.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #43	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5102.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #44	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5081.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #45	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5045.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #46	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5077.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #47	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5089.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #48	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5103.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #49	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5084.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #5	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5125.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #50	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5063.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #51	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5033.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #52	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5038.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #53	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5015.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #54	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5044.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #55	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5057.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #56	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5087.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #57	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5052.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #58	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5086.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #59	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5046.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,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)[C@H](O)[C@H]4O)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C	5087.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #60	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5015.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #61	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5044.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #62	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5052.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #63	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5063.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #64	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5045.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #65	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5061.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #66	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5074.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #67	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5046.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #68	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5077.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #69	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5084.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #7	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	5128.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #70	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5050.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #71	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5080.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #72	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5091.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #73	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5103.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #74	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5086.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #75	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5066.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #76	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5038.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #77	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5063.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #78	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5063.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #79	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5074.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #8	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5143.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #80	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5058.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #81	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C=C1O	5064.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #82	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C=C1O	5090.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #83	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5107.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #84	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C=C1O	5067.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,3TMS,isomer #9	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C	5161.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5579.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5549.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5527.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5549.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,isomer #5	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5558.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5548.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,isomer #7	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5537.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,isomer #8	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5550.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,1TBDMS,isomer #9	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5558.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5645.1	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #10	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5582.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #11	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5595.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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)[C@H]4O)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5605.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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)C=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5588.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #14	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5583.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #15	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5593.2	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #16	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5591.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #17	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5589.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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)C=C3O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5589.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #19	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5577.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5629.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #20	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5579.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #21	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5573.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #22	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5618.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #23	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5618.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #24	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5595.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #25	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5583.9	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #26	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5601.0	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #27	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5637.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #28	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5605.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #29	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5598.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5608.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #30	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5618.6	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #31	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O	5618.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #32	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5588.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #33	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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5592.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #34	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O	5603.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #35	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5587.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #36	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O	5618.8	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5638.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #5	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[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5645.4	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,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[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5629.7	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #7	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C=C1O[Si](C)(C)C(C)(C)C	5614.5	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #8	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	5636.3	Semi standard non polar	33892256
Hesperetin 5,7-O-diglucuronide,2TBDMS,isomer #9	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[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C=C1O	5617.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3100294000-9d8ce65f5829c20b4b36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 5,7-O-diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 10V, Positive-QTOF	splash10-03g0-0011906000-1c283c0b395a13ad9913	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 20V, Positive-QTOF	splash10-0w4r-0138901000-ea32e12408b3bff251b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 40V, Positive-QTOF	splash10-0udi-0339200000-c1eb5e2b69dcdd7ed0e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 10V, Negative-QTOF	splash10-0pdr-1101749000-edf92cf04bb0ee0da8dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 20V, Negative-QTOF	splash10-057i-0111922000-b7df2ec043c0796ffcc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 40V, Negative-QTOF	splash10-003u-2124910000-6a5adf18277da1ac2a17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 10V, Positive-QTOF	splash10-056r-0000905000-32bff386c59a3fb200bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 20V, Positive-QTOF	splash10-004i-0000900000-2865e361178ddab06aeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 40V, Positive-QTOF	splash10-004i-0008900000-892f9b4c0201e7875b69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 10V, Negative-QTOF	splash10-0ufr-0000309000-bc33d5f90bf46b9349a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 20V, Negative-QTOF	splash10-0fb9-0001907000-6c3f66637bb24cd98676	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 5,7-O-diglucuronide 40V, Negative-QTOF	splash10-004i-0306902000-d59ba4d66481f78f7de4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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 800	20100371	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

FDB029912

KNApSAcK ID

Not Available

Chemspider ID

35015226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753195

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 5,7-O-diglucuronide (HMDB0041744)

MOL for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

3D MOL for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

3D SDF for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

3D-SDF for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

PDB for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

3D PDB for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

SMILES for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

INCHI for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

Structure for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

3D Structure for HMDB0041744 (Hesperetin 5,7-O-diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra