Mrv0541 05061310552D          

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M  END
> <DATABASE_ID>
FDB018710

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

> <INCHI_KEY>
LLENXGNWVNSBQG-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20094637451304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.105347544202118

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.627954483844167

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489022485695125

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018710

> <GENERIC_NAME>
1,2,6-Trigalloyl-beta-D-glucopyranose

$$$$