Mrv1652309272007312D          

 33 36  0  0  0  0            999 V2000
   33.3569  -23.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3569  -22.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6395  -23.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9265  -23.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0699  -24.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6437  -22.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9305  -22.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7873  -25.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.0699  -23.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7873  -25.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.3527  -25.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0699  -26.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2132  -23.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3527  -25.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.0741  -22.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2132  -22.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5001  -23.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0741  -21.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6395  -24.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.5045  -21.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7873  -22.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5003  -22.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5003  -24.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2132  -24.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0741  -27.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7831  -20.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6479  -26.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2218  -20.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7870  -22.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6479  -27.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  9  1  1  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
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 13  4  2  0  0  0  0
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 15  2  1  0  0  0  0
 16  7  2  0  0  0  0
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 19 18  2  0  0  0  0
 20  3  2  0  0  0  0
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 23 15  2  0  0  0  0
 24 23  1  0  0  0  0
  8 25  1  6  0  0  0
 10 26  1  1  0  0  0
 27 13  1  0  0  0  0
 12 28  1  6  0  0  0
 29 19  1  0  0  0  0
 14 30  1  1  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 33 30  1  0  0  0  0
  4  7  1  0  0  0  0
 22 24  2  0  0  0  0
 12 10  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016389

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56059300915922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87252087509293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoquercitin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016389

> <GENERIC_NAME>
Isoquercitrin

$$$$