Mrv0541 05061311432D          

 34 36  0  0  0  0            999 V2000
    6.4964   13.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   12.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   12.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   11.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   14.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    7.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   10.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    7.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   12.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   11.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    6.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    7.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   11.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    9.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   10.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  6  1  0  0  0  0
 31 16  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 33  8  1  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027846

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CO)(OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2

> <INCHI_KEY>
ODEHMIGXGLNAKK-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20932869598031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-6.125130709333333

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113950955616092

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654697007674223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.455826148443405

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.62480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Kestose

> <CAS>
562-68-5

> <SYNONYMS>
Kelose

$$$$