Mrv0541 02241212582D          

 24 25  0  0  0  0            999 V2000
    3.5670    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8525    1.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2815    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2815    2.3424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9959    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.9299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7198    1.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0053    0.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7091    1.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7091    1.9299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4236    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    3.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  4  3  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  6  7  1  1  0  0  0
  9 12  1  0  0  0  0
 18 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 16 15  1  0  0  0  0
 15 21  1  6  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025850

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1

> <INCHI_KEY>
YOOPHLDCWPOWDX-QCICJENWSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97858294645644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.383100325666667

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256851484988406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1308626610130768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678463250269112

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aldobionic acid

$$$$