Mrv0541 05061311212D          

 23 24  0  0  0  0            999 V2000
    1.1180    0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -4.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -5.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -4.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -5.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 17 22  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
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019363

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C(O)C(O)C(OC2COC(O)C(O)C2O)OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/c1-20-8-5(14)7(16)12(23-9(8)10(17)18)22-3-2-21-11(19)6(15)4(3)13/h3-9,11-16,19H,2H2,1H3,(H,17,18)

> <INCHI_KEY>
SCLWJHZCJVLFST-UHFFFAOYSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.66701939787211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-methoxy-6-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.10963888

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.269783331462959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2737867004055485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6793830253217337

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
66.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-methoxy-6-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019363

> <GENERIC_NAME>
4-O-(4-O-Methyl-alpha-D-glucopyranuronosyl)-L-arabinose

$$$$