Mrv0541 05061310552D          

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M  END
> <DATABASE_ID>
FDB018719

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

> <INCHI_KEY>
YXZYFHXWEOAXLF-UHFFFAOYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.5729

> <EXACT_MASS>
788.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.25609184244774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.4058763166666672

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.947505826007373

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.520813571991535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951488793553

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.98220000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018719

> <GENERIC_NAME>
1,2,4,6-Tetragalloyl-beta-D-glucopyranose

$$$$