Hesperetin 3',7-O-diglucuronide
  Mrv2104 03222309172D          

 46 50  0  0  0  0            999 V2000
    1.4203    0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0086   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4203   -0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4375   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8666   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534   -0.8104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1534   -1.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4389   -2.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7244   -1.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7244   -0.8104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0099   -2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679   -2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5823   -0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    1.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    2.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5176    1.9064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5176    1.0813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8031    0.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0886    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -0.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    3.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    3.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 34  1  0  0  0  0
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  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001090

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1OC1O[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=1/C28H30O18/c1-41-14-4-8(2-3-12(14)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?/s2

> <INCHI_KEY>
JONBDLJSECMWGO-KFLXWKKSNA-N

> <FORMULA>
C28H30O18

> <MOLECULAR_WEIGHT>
654.53

> <EXACT_MASS>
654.143214126

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.022307830968471

> <JCHEM_AVERAGE_POLARIZABILITY>
61.5840526656318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.218150326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.261533692520573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.579753643326788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699623535

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
141.77660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$