Mrv0541 05061309382D          

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0105   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 18  8  1  0  0  0  0
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 21 12  2  0  0  0  0
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 23 10  1  0  0  0  0
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 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030758

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)

> <INCHI_KEY>
AKRXKEBXBSHTKE-UHFFFAOYSA-N

> <FORMULA>
C13H12O11

> <MOLECULAR_WEIGHT>
344.2278

> <EXACT_MASS>
344.037961226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.461072797399197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.8403947643333335

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.102713531978702

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.523039385535287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26960387406693

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
70.4109

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Galloyl-1,4-galactarolactone

$$$$