Mrv0541 05061309452D          

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M  END
> <DATABASE_ID>
FDB016395

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(30)4-9(39-25-21(36)17(32)13(31)7-38-25)5-14(16)40-23(24)8-1-2-10(28)11(29)3-8/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2

> <INCHI_KEY>
PSTSYYSBVQVSOG-UHFFFAOYSA-N

> <FORMULA>
C26H28O16

> <MOLECULAR_WEIGHT>
596.4909

> <EXACT_MASS>
596.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
56.37158452767795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.782568447333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746793859257517

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107107690669936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
135.45739999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016395

> <GENERIC_NAME>
Quercetin 3-glucoside 7-xyloside

$$$$