Hesperetin 5,7-O-diglucuronide
  Mrv2104 03222308542D          

 46 50  0  0  0  0            999 V2000
    1.7963    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    1.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -4.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -5.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -4.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773   -3.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.7936    0.0000 C   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 20 38  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001096

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O

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

> <INCHI_KEY>
VSMANZCTYUGTIM-UHFFFAOYNA-N

> <FORMULA>
C28H30O18

> <MOLECULAR_WEIGHT>
654.53

> <EXACT_MASS>
654.143214126

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0011853269840247

> <JCHEM_AVERAGE_POLARIZABILITY>
60.8453565573941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.8681503259999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.993605297526405

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3905956204654983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986544082746

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
141.7766

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$