Mrv1652309042000392D          

 26 28  0  0  0  0            999 V2000
   -0.6595    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.9461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029941

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

> <INCHI_KEY>
OSCLBBUATYLBQA-UHFFFAOYSA-N

> <FORMULA>
C15H10O10S

> <MOLECULAR_WEIGHT>
382.299

> <EXACT_MASS>
381.99946723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72629775926198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.330986117666667

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.379838027559403

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6333471731434743

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099795737806823

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
86.85399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3'-O-sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029941

> <GENERIC_NAME>
Quercetin 3'-sulfate

$$$$