Mrv0541 05061311032D          

 23 24  0  0  0  0            999 V2000
    3.9473   -7.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -7.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -8.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -7.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032695

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2

> <INCHI_KEY>
VGGLWNMXAJJMPA-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.58006903108441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.4839336906666665

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.753979012663677

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107206868631458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178156723433525

> <JCHEM_POLAR_SURFACE_AREA>
177.13999999999996

> <JCHEM_REFRACTIVITY>
71.9075

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-O-Galloylhamamelofuranose

> <CAS>
90275-97-1

$$$$