Mrv0541 02241223372D          

 33 36  0  0  0  0            999 V2000
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    1.7715    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8800   -2.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006934

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3

> <INCHI_KEY>
GCLAFEGUXXHIFT-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.222169453039484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.28094977466666704

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.245066558048851

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56813108869414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
111.52149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006934

> <GENERIC_NAME>
Hispiduloside

$$$$