Mrv2104 10032321002D          

 24 25  0  0  0  0            999 V2000
   10.8864  -14.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114  -14.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364  -14.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127  -15.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100  -13.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949  -12.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935  -12.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7073  -11.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7060  -10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4198  -10.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184   -9.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033   -9.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7019   -8.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157   -8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1308   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8446   -8.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1322   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473   -9.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143   -7.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1281   -6.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992   -6.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225  -12.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4238  -12.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1390  -13.3959    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  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 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003081

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C16H28O8/c1-16(2,22)9-4-3-8(5-10(9)17)6-23-11-7-24-14(15(20)21)13(19)12(11)18/h8-14,17-19,22H,3-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
WSSXJBJCOVXTPG-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>
-0.9996607677513885

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49601905527631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.2103468636666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.809731229466431

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.532826132198477

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8041663932736274

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
82.28509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$