Mrv0541 05061310442D          

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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032252

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2

> <INCHI_KEY>
IIXWHYFHBRXWOP-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4470314376442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.3479353343333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.994871397664038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102915630261753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981803551883039

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.68809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Glucosyl gallate

> <CAS>
84274-52-2

$$$$