Mrv0541 05061310072D          

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M  END
> <DATABASE_ID>
FDB017121

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(25-13(32)6-11-12(31)4-10(30)5-15(11)39-25)3-16(14)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2

> <INCHI_KEY>
WEXDMQBFSBEMLP-UHFFFAOYSA-N

> <FORMULA>
C27H34O16

> <MOLECULAR_WEIGHT>
614.5493

> <EXACT_MASS>
614.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.27113872466478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.7410291713333326

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.759880668602115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.431081995536399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658795727

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
138.28849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017121

> <GENERIC_NAME>
Catechin 3',4'-diglucoside

$$$$