Mrv0541 05061311212D          

 22 23  0  0  0  0            999 V2000
    1.1180    2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    3.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    1.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    2.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033044

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O11/c12-1-2-7(6(16)10(19)20-2)21-11-5(15)3(13)4(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

> <INCHI_KEY>
CWFMVLQLLUZBPE-UHFFFAOYSA-N

> <FORMULA>
C11H18O11

> <MOLECULAR_WEIGHT>
326.254

> <EXACT_MASS>
326.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
29.143018397030577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.7527653836666657

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.262941404826114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2459322998064533

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981433695672349

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
62.2416

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-alpha-D-Glucopyranuronosyl-D-xylose

> <CAS>
85269-45-0

$$$$