Mrv0541 02241214552D          

 24 24  0  0  0  0            999 V2000
    2.5171   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7742    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1141   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2067    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7738    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 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023551

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)

> <INCHI_KEY>
JYTUSYBCFIZPBE-UHFFFAOYSA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.2959

> <EXACT_MASS>
358.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09756098675651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-5.180579956333334

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.68430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Maltobionic acid

> <CAS>
534-42-9

$$$$