Mrv2104 09152312092D          

 25 26  0  0  0  0            999 V2000
   -2.1708   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    2.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    2.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    2.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    2.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
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 15 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 14 23  1  0  0  0  0
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 13 25  1  0  0  0  0
 24  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002613

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H26O9/c1-6(2)7-3-4-8(14(20)21)9(5-7)24-16-12(19)10(17)11(18)13(25-16)15(22)23/h6-13,16-19H,3-5H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
OBWBBCOOUVLURX-UHFFFAOYNA-N

> <FORMULA>
C16H26O9

> <MOLECULAR_WEIGHT>
362.375

> <EXACT_MASS>
362.157682417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9984735167117138

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00746694383338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.22739118633333394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.208278966879959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.297600972343084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499526302678

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
81.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$