Mrv2104 10032320592D          

 23 24  0  0  0  0            999 V2000
   11.6384  -11.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239  -10.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094  -11.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239  -10.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094   -9.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239   -8.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239   -7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384   -7.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384   -9.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3529  -10.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0673   -9.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0673   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818   -8.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963   -8.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963   -9.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2108  -10.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818  -10.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818  -10.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2108   -8.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9253   -8.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2108   -7.6738    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 11  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  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 19  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
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003080

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CCC(CO)CC1OC1COC(C(O)C1O)C(O)=O

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

> <INCHI_KEY>
MAQJZPVZGVBOJE-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>
-0.9997198546157058

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4890278803547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[5-(hydroxymethyl)-2-(propan-2-yl)cyclohexyl]oxy}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>
12.815272398213235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4500430362348333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594483738025181

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
80.5478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[5-(hydroxymethyl)-2-isopropylcyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$