Diosmetin.cdx
  Mrv2104 02212418512D          

 33 36  0  0  0  0            999 V2000
   35.5699  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5699  -17.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8554  -18.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1410  -17.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4265  -18.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7120  -17.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7120  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4265  -16.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1410  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8554  -16.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8554  -18.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2844  -16.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9988  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7133  -16.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7133  -15.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9988  -15.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2844  -15.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4277  -15.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1422  -15.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9976  -16.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4265  -18.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9988  -14.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7133  -13.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0481  -13.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9834  -13.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6535  -13.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4278  -13.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2068  -14.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4813  -13.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4119  -12.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2349  -13.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4049  -14.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9190  -14.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 16 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 28 26  1  0  0  0  0
 26 31  1  0  0  0  0
 25 30  1  0  0  0  0
 24 29  1  0  0  0  0
 28 33  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003029

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O11/c1-30-13-3-2-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)4-15(13)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3

> <INCHI_KEY>
VSFKAJPKOFGJTH-UHFFFAOYNA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.407

> <EXACT_MASS>
462.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7817405458924694

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05995001525177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
0.2809497746666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180372326025473

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577743539960782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354915315

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
111.5215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$