Mrv0541 05061306362D          

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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026984

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2

> <INCHI_KEY>
VYGJDASIWDWDAM-UHFFFAOYSA-N

> <FORMULA>
C19H20O11

> <MOLECULAR_WEIGHT>
424.3555

> <EXACT_MASS>
424.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32921636315615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.4574513400000002

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.951571258165381

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.269096394363137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308917843797

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999995

> <JCHEM_REFRACTIVITY>
99.65629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Maclurin 3-C-glucoside

> <CAS>
92631-83-9

$$$$