Mrv1652309272007322D          

 32 35  0  0  1  0            999 V2000
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   25.8338  -10.5803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5413  -10.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1216  -10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5413  -11.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2517  -10.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1328  -11.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8622  -12.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2568  -12.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257  -12.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8416  -13.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1182   -8.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1258   -9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8263   -8.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8225   -7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -8.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6795   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5269   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5381   -5.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9582   -6.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9602   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602  -10.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011884

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

> <INCHI_KEY>
OXGUCUVFOIWWQJ-HQBVPOQASA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.6243234468359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.9020746706666665

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872521648367224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405738137057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.73179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercitrin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011884

> <GENERIC_NAME>
Quercitrin

$$$$