Mrv1652305052017402D          

 25 26  0  0  0  0            999 V2000
    1.1487   -0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -4.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -0.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -3.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -3.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -4.2150    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 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109666

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1OC(C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)

> <INCHI_KEY>
IGSYEZFZPOZFNC-UHFFFAOYSA-N

> <FORMULA>
C12H18O13

> <MOLECULAR_WEIGHT>
370.2635

> <EXACT_MASS>
370.074740662

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29270493848251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-4.062825787666667

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4605700344066297

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7975348767104853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808284975666

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
68.0715

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109666

> <GENERIC_NAME>
4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid

$$$$