Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
   -1.9075    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096117

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31)

> <INCHI_KEY>
HXJMVCQRRSNMPB-UHFFFAOYSA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.078171970380964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.13140928733333332

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7536442367352105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005960814416951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669963251

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
106.62069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096117

> <GENERIC_NAME>
Quercetin-3'-glucuronide

$$$$