Mrv0541 02241223402D          

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M  END
> <DATABASE_ID>
FDB000173

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2

> <INCHI_KEY>
JWSWVKOHVSHWQA-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36258542301942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.680971482666666

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.360349287415955

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.25931957661795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
364.9000000000001

> <JCHEM_REFRACTIVITY>
173.5643

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000173

> <GENERIC_NAME>
Quercetin 3,4',7-triglucoside

$$$$