Mrv0541 05061311212D          

 24 25  0  0  0  0            999 V2000
   -1.0514    2.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    2.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383    2.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  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 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033048

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O

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

> <INCHI_KEY>
GGFHJVYVXSKMOX-UHFFFAOYSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.015934664224666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.383100325666667

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.255982537117031

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2101111964508178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552368150697516

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-beta-D-Galactopyranuronosyl-D-galactose

> <CAS>
7268-75-9

$$$$