Mrv0541 05061307542D          

 23 25  0  0  0  0            999 V2000
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -4.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028585

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-8,10-14,17,19-21H,4-6H2,1-3H3

> <INCHI_KEY>
XBXUOFIJMNLOGI-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.186540945259196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,7-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.4486611226666663

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20007804245185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210530784210896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454571354

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.4208

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxy-2-bornanone glucoside

> <CAS>
155551-16-9

$$$$