Mrv2104 10032320562D          

 23 24  0  0  0  0            999 V2000
   11.7365  -14.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220  -14.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075  -14.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220  -13.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075  -13.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075  -12.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220  -11.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220  -11.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365  -10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -9.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -8.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -8.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -8.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0220   -6.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -6.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365  -12.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365  -13.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509  -13.5081    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  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 16  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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003079

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CCC(COC2COC(C(O)C2O)C(O)=O)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C16H28O7/c1-8(2)10-4-3-9(5-11(10)17)6-22-12-7-23-15(16(20)21)14(19)13(12)18/h8-15,17-19H,3-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
RDLUMANXPAVITR-UHFFFAOYNA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996607250518654

> <JCHEM_AVERAGE_POLARIZABILITY>
35.779907966155946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[3-hydroxy-4-(propan-2-yl)cyclohexyl]methoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.21921109433333252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.81330807199944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5328261322003596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.829304410642111

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
80.54779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-[(3-hydroxy-4-isopropylcyclohexyl)methoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$