Mrv2104 10032320342D          

 24 25  0  0  0  0            999 V2000
    9.1506  -13.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651  -12.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796  -13.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940  -12.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651  -11.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506  -11.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651  -10.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651   -9.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796  -11.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940  -11.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085  -11.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085  -10.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230  -10.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520  -10.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375  -11.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520  -11.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230  -11.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230  -12.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230   -9.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -9.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085   -9.0155    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003075

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CO)C1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H28O8/c1-7-3-4-9(8(2)6-17)10(5-7)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)

> <INCHI_KEY>
YEMQWGMTPZNNPL-UHFFFAOYNA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.392

> <EXACT_MASS>
348.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994230245397132

> <JCHEM_AVERAGE_POLARIZABILITY>
36.083348450959164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2-(1-hydroxypropan-2-yl)-5-methylcyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.1450128473333344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227354255014443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.76640375703886

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5944853856513728

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.5777

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2-(1-hydroxypropan-2-yl)-5-methylcyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$