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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:48 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041742

Secondary Accession Numbers

HMDB41742

Metabolite Identification

Common Name

Hesperetin 3',7-O-diglucuronide

Description

Hesperetin 3',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 3',7-O-diglucuronide.

Structure

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


  Mrv0541 09211208282D          

 46 50  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3740   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0563    0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4852    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0563    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28  9  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 40 19  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  0  0  0  0
 39 40  1  0  0  0  0
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 39 41  1  6  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

HMDB0041742
     RDKit          3D
Hesperetin 3',7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.8616    2.6979    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    1.7754    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    2.0112    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    3.1759    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    3.4119    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    2.4691   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.6384   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.9177   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    3.8440   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    4.6890    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.6442   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0695    1.5086   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3947   -0.2077   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  7  1  0
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 27 17  1  0
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 40 70  1  0
 41 71  1  1
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 43 73  1  6
 44 74  1  0
 45 75  1  1
 46 76  1  0
M  END


  Mrv0541 09211208282D          

 46 50  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0885   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0885   -1.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -1.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8029   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -3.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0563    2.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7708    1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7708    0.9202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563    0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4852    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 40 19  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  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041742

> <DATABASE_NAME>
hmdb

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

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

> <FORMULA>
C28H30O18

> <MOLECULAR_WEIGHT>
654.527

> <EXACT_MASS>
654.143214156

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
59.78502588966195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.218150326

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.244622000792954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.572468092238239

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699693333

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
141.77660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041742
     RDKit          3D
Hesperetin 3',7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.8616    2.6979    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    1.7754    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    2.0112    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    3.1759    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    3.4119    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    2.4691   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.6384   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.9177   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    3.8440   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    4.6890    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.6442   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    2.6928    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    3.8809    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.5698    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.4348   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.6951   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.9018   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2191   -1.2471   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -1.1889   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5402   -1.1473   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -1.1641   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -1.0894   -1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613   -2.3715    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9552   -2.4868    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978   -2.1597    1.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7713   -3.1584    2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -1.9726    1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5229   -1.4739    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.3992   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.5175   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.5086   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.2757   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.0307    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.1135    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.2222   -0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5005   -1.4759   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -1.7810   -0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4816   -0.5851   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -0.6757   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.6951   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -2.6140    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5320   -3.4837    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -3.4283    0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1177   -4.3081    1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -2.4579    0.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9672   -3.1299   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    3.6341    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    2.3163    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.9999    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    3.9522    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.3508    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    2.6203   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    4.7451   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    4.1476   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    3.8920    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.6663    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -0.0038    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -0.2583    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947   -0.2077   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -3.2840   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807   -2.9438    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -1.2078    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -4.0322    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -2.9121    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.5838    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.4898   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.5326   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0357   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -2.3957   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4637    1.1038   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -2.0005    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357   -3.5871   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -3.9781   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -3.8174    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -2.1824    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.9887   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 33  3  1  0
 45 35  1  0
 31  7  1  0
 30 11  1  0
 27 17  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
 14 56  1  0
 17 57  1  1
 19 58  1  1
 22 59  1  0
 23 60  1  6
 24 61  1  0
 25 62  1  1
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 32 67  1  0
 35 68  1  6
 37 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
 43 73  1  6
 44 74  1  0
 45 75  1  1
 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       2.565   3.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.565   1.718   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.231   0.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.103   1.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.436   0.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.436  -0.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.103  -1.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.231  -0.592   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.565  -1.362   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.770  -1.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.770  -2.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.104  -3.672   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.104  -5.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.437  -2.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.437  -1.362   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.104  -0.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.771  -0.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.105  -1.362   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.438  -0.592   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.105  -2.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.771  -3.672   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.771  -5.212   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.231  -3.672   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.231  -5.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.565  -5.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.899  -5.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.899  -3.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.565  -2.902   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.232  -2.902   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.232  -5.982   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.565  -7.522   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.102  -5.982   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.102  -7.522   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.436  -5.212   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.105   1.718   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.105   3.258   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.438   4.028   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.772   3.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.772   1.718   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.438   0.948   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.106   0.948   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.106   4.028   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.438   5.568   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.771   4.028   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.771   5.568   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.437   3.258   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   28                                                       
CONECT   10    6   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   40                                                       
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28    9   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   19   39   35                                                  
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0041742
HETATM    1  C1  UNL     1      -5.862   2.698   2.734  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.398   1.775   1.799  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.303   2.011   0.965  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.594   3.176   1.000  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.496   3.412   0.163  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.081   2.469  -0.741  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.940   2.638  -1.667  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.195   3.918  -1.528  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.806   3.844  -0.414  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.942   4.689   0.476  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.662   2.644  -0.441  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.927   2.693   0.153  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.331   3.881   0.753  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.738   1.570   0.132  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.264   0.435  -0.481  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.050  -0.695  -0.516  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.321  -0.902  -0.009  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.219  -1.247  -1.029  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.505  -1.189  -0.495  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.540  -1.147  -1.528  1.00  0.00           C  
HETATM   21  O6  UNL     1       8.221  -1.164  -2.735  1.00  0.00           O  
HETATM   22  O7  UNL     1       9.872  -1.089  -1.172  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.661  -2.372   0.440  1.00  0.00           C  
HETATM   24  O8  UNL     1       8.955  -2.487   0.929  1.00  0.00           O  
HETATM   25  C17 UNL     1       6.698  -2.160   1.588  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.771  -3.158   2.530  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.297  -1.973   1.069  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.523  -1.474   2.122  1.00  0.00           O  
HETATM   29  C19 UNL     1       2.000   0.399  -1.071  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.189   1.518  -1.051  1.00  0.00           C  
HETATM   31  O11 UNL     1      -0.070   1.509  -1.628  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.814   1.276  -0.770  1.00  0.00           C  
HETATM   33  C22 UNL     1      -3.893   1.031   0.045  1.00  0.00           C  
HETATM   34  O12 UNL     1      -4.641  -0.114   0.056  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.438  -1.222  -0.753  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.500  -1.476  -1.614  1.00  0.00           O  
HETATM   37  C24 UNL     1      -6.679  -1.781  -0.968  1.00  0.00           C  
HETATM   38  C25 UNL     1      -7.482  -0.585  -0.631  1.00  0.00           C  
HETATM   39  O14 UNL     1      -8.587  -0.676  -0.039  1.00  0.00           O  
HETATM   40  O15 UNL     1      -7.052   0.695  -0.952  1.00  0.00           O  
HETATM   41  C26 UNL     1      -6.468  -2.614   0.275  1.00  0.00           C  
HETATM   42  O16 UNL     1      -7.532  -3.484   0.508  1.00  0.00           O  
HETATM   43  C27 UNL     1      -5.210  -3.428   0.068  1.00  0.00           C  
HETATM   44  O17 UNL     1      -5.118  -4.308   1.156  1.00  0.00           O  
HETATM   45  C28 UNL     1      -4.055  -2.458   0.044  1.00  0.00           C  
HETATM   46  O18 UNL     1      -2.967  -3.130  -0.511  1.00  0.00           O  
HETATM   47  H1  UNL     1      -6.136   3.634   2.169  1.00  0.00           H  
HETATM   48  H2  UNL     1      -6.696   2.316   3.321  1.00  0.00           H  
HETATM   49  H3  UNL     1      -4.998   3.000   3.379  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.901   3.952   1.714  1.00  0.00           H  
HETATM   51  H5  UNL     1      -1.976   4.351   0.245  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.349   2.620  -2.722  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.872   4.745  -1.318  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.416   4.148  -2.449  1.00  0.00           H  
HETATM   55  H9  UNL     1       4.250   3.892   1.176  1.00  0.00           H  
HETATM   56  H10 UNL     1       4.702   1.666   0.606  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.737  -0.004   0.479  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.545  -0.258   0.137  1.00  0.00           H  
HETATM   59  H13 UNL     1      10.395  -0.208  -1.205  1.00  0.00           H  
HETATM   60  H14 UNL     1       7.348  -3.284  -0.106  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.481  -2.944   0.209  1.00  0.00           H  
HETATM   62  H16 UNL     1       7.006  -1.208   2.085  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.694  -4.032   2.046  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.847  -2.912   0.736  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.922  -0.584   2.344  1.00  0.00           H  
HETATM   66  H20 UNL     1       1.650  -0.490  -1.541  1.00  0.00           H  
HETATM   67  H21 UNL     1      -2.472   0.533  -1.495  1.00  0.00           H  
HETATM   68  H22 UNL     1      -3.575  -1.036  -1.413  1.00  0.00           H  
HETATM   69  H23 UNL     1      -7.287  -2.396  -1.664  1.00  0.00           H  
HETATM   70  H24 UNL     1      -7.464   1.104  -1.802  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.343  -2.001   1.184  1.00  0.00           H  
HETATM   72  H26 UNL     1      -8.036  -3.587  -0.338  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.326  -3.978  -0.887  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.690  -3.817   1.905  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.856  -2.182   1.107  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.137  -2.989  -0.017  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   32
CONECT    7    8   31   52
CONECT    8    9   53   54
CONECT    9   10   10   11
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   55
CONECT   14   15   15   56
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   27   57
CONECT   18   19
CONECT   19   20   23   58
CONECT   20   21   21   22
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   64
CONECT   28   65
CONECT   29   30   30   66
CONECT   30   31
CONECT   32   33   33   67
CONECT   33   34
CONECT   34   35
CONECT   35   36   45   68
CONECT   36   37
CONECT   37   38   41   69
CONECT   38   39   39   40
CONECT   40   70
CONECT   41   42   43   71
CONECT   42   72
CONECT   43   44   45   73
CONECT   44   74
CONECT   45   46   75
CONECT   46   76
END

HMDB0041742
     RDKit          3D
Hesperetin 3',7-O-diglucuronide
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.8616    2.6979    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    1.7754    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    2.0112    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    3.1759    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    3.4119    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    2.4691   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.6384   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.9177   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    3.8440   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    4.6890    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.6442   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    2.6928    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    3.8809    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.5698    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.4348   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.6951   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.9018   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2191   -1.2471   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -1.1889   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5402   -1.1473   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -1.1641   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -1.0894   -1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613   -2.3715    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9552   -2.4868    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978   -2.1597    1.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7713   -3.1584    2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -1.9726    1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5229   -1.4739    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.3992   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.5175   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.5086   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.2757   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.0307    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.1135    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.2222   -0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5005   -1.4759   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -1.7810   -0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4816   -0.5851   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -0.6757   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.6951   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -2.6140    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5320   -3.4837    0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -3.4283    0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1177   -4.3081    1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -2.4579    0.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9672   -3.1299   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    3.6341    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    2.3163    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.9999    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    3.9522    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.3508    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    2.6203   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    4.7451   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    4.1476   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    3.8920    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.6663    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -0.0038    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -0.2583    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947   -0.2077   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -3.2840   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807   -2.9438    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -1.2078    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -4.0322    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -2.9121    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.5838    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.4898   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.5326   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0357   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -2.3957   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4637    1.1038   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -2.0005    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357   -3.5871   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -3.9781   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -3.8174    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -2.1824    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.9887   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 33  3  1  0
 45 35  1  0
 31  7  1  0
 30 11  1  0
 27 17  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
 14 56  1  0
 17 57  1  1
 19 58  1  1
 22 59  1  0
 23 60  1  6
 24 61  1  0
 25 62  1  1
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 32 67  1  0
 35 68  1  6
 37 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
 43 73  1  6
 44 74  1  0
 45 75  1  1
 46 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

DRQALSJOSDMKCR-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
Flavanone
5-hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Vinylogous acid
Ketone
Secondary alcohol
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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: HMDB0041742)

Organ

Liver (HMDB: HMDB0041742)
Kidney (HMDB: HMDB0041742)

Excreta

Biofluid or Excreta

Urine (PMID: 20100371)

Cellular substructure

Extracellular (HMDB: HMDB0041742)
Cytoplasm (HMDB: HMDB0041742)

Source

Endogenous

Endogenous (HMDB: HMDB0041742)

Plant

Plant (HMDB: HMDB0041742)

Exogenous

Food

Food (HMDB: HMDB0041742)

Exogenous (HMDB: HMDB0041742)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041742)

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	3.09 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.57	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	59.79 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]+	227.91	30932474
DeepCCS	[M-H]-	226.187	30932474
DeepCCS	[M-2H]-	260.297	30932474
DeepCCS	[M+Na]+	234.239	30932474
AllCCS	[M+H]+	237.5	32859911
AllCCS	[M+H-H2O]+	236.6	32859911
AllCCS	[M+NH4]+	238.3	32859911
AllCCS	[M+Na]+	238.5	32859911
AllCCS	[M-H]-	235.1	32859911
AllCCS	[M+Na-2H]-	237.7	32859911
AllCCS	[M+HCOO]-	240.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.9 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8315 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1685.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	339.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	413.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	690.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	729.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1262.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	345.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 3',7-O-diglucuronide	COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)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	5790.4	Standard polar	33892256
Hesperetin 3',7-O-diglucuronide	COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)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	4853.6	Standard non polar	33892256
Hesperetin 3',7-O-diglucuronide	COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)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	5715.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5363.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5335.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5351.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5338.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5365.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5330.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5358.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5339.2	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5351.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5267.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5200.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5236.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5197.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5233.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5200.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5243.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,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)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5264.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5229.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5264.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5227.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5230.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5262.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5229.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,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)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5232.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5208.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5232.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5197.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5231.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5267.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5238.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5246.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5270.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5267.9	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5235.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5195.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5248.1	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5268.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5231.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #36	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5231.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5231.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5267.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5239.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5246.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5263.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TMS,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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5238.1	Semi standard non polar	33892256
Hesperetin 3',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)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5125.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5125.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5111.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5108.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5124.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5139.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5154.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5129.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5141.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5154.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5139.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5162.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5092.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5095.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #22	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5110.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5130.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5140.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5152.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5108.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5140.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5157.6	Semi standard non polar	33892256
Hesperetin 3',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)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5087.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5122.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5124.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5081.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5130.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5090.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5143.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5091.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #36	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5050.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #37	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5090.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #38	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5072.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #39	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5104.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5166.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #40	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5095.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #41	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5113.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #42	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5092.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #43	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5136.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #44	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5097.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #45	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5052.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #46	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5091.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #47	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5091.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #48	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5136.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #49	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5113.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5130.8	Semi standard non polar	33892256
Hesperetin 3',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)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5127.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #51	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5162.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #52	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5123.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #53	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5167.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #54	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5128.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #55	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5125.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #56	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5087.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #57	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5125.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #58	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5110.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #59	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5135.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5143.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #60	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5151.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #61	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5125.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #62	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5136.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #63	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5088.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #64	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5127.2	Semi standard non polar	33892256
Hesperetin 3',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)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5105.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #66	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5122.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #67	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5082.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #68	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5126.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #69	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5107.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,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[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5160.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #70	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5068.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #71	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5107.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #72	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5105.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #73	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5122.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #74	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5103.2	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5125.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #76	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5138.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #77	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5159.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #78	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5103.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #79	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5138.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5127.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #80	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5159.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #81	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5082.6	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5144.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #83	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5110.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #84	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5124.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5089.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5575.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5558.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5572.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5582.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5578.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5552.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5574.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,1TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5582.5	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5583.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5635.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5630.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5623.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5602.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5626.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5632.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5628.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,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)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5643.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5650.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5641.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5620.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5644.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5646.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5651.5	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,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)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5652.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5659.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5644.4	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5626.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5652.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5636.0	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5652.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5626.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5637.7	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5642.8	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5615.3	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5626.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5631.6	Semi standard non polar	33892256
Hesperetin 3',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[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5645.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5653.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #36	COC1=CC=C(C2CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	5653.1	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5618.9	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5641.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5652.8	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5627.6	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5640.2	Semi standard non polar	33892256
Hesperetin 3',7-O-diglucuronide,2TBDMS,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[Si](C)(C)C(C)(C)C)O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5621.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',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 3',7-O-diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hesperetin 3',7-O-diglucuronide GC-MS (TMS_2_16) - 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 3',7-O-diglucuronide 10V, Positive-QTOF	splash10-03g0-0011905000-e8c10e61d1708081dd9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 20V, Positive-QTOF	splash10-0w4r-0338901000-9414eacc90eaee3d6e74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 40V, Positive-QTOF	splash10-0udi-0859200000-a6aeaa6b4f2c904dc51e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 10V, Negative-QTOF	splash10-0pdu-1201749000-82efb4f2e2674127c26a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 20V, Negative-QTOF	splash10-057i-0111922000-4f8440b5890e38ec34fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 40V, Negative-QTOF	splash10-003s-2214910000-8d4629eb7d3c598f9c90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 10V, Negative-QTOF	splash10-0udi-0000309000-54faefed7d362b7ddc57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 20V, Negative-QTOF	splash10-0fb9-0100907000-ef1c51798d2cd47f58e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 40V, Negative-QTOF	splash10-0fb9-0702902000-1258008be3fae9f074b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 10V, Positive-QTOF	splash10-056r-0000905000-c2417b0c4eb024a32f4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 20V, Positive-QTOF	splash10-004i-0100900000-a05be518d30dac87996b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hesperetin 3',7-O-diglucuronide 40V, Positive-QTOF	splash10-0fb9-0800900000-390162db8288faf6ec92	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 799	20100371	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

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

FDB029909

KNApSAcK ID

Not Available

Chemspider ID

35015225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753194

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hesperetin 3',7-O-diglucuronide (HMDB0041742)

MOL for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

3D MOL for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

3D SDF for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

3D-SDF for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

PDB for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

3D PDB for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

SMILES for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

INCHI for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

Structure for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

3D Structure for HMDB0041742 (Hesperetin 3',7-O-diglucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra