Mrv0541 02241219212D          

 33 36  0  0  0  0            999 V2000
   -3.2148   -2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.4313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9298    1.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9298    0.1937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6434   -0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2148   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
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 30 31  1  0  0  0  0
 15 33  1  6  0  0  0
 27 26  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB017095

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHI_KEY>
OIUBYZLTFSLSBY-HMGRVEAOSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.01754104969542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.11176862933333384

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.838928343937222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442867152552279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.0066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiraeoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017095

> <GENERIC_NAME>
Quercetin 4'-glucoside

$$$$