Mrv2104 10032321012D          

 24 25  0  0  0  0            999 V2000
    9.3803  -13.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3773  -12.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610  -12.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0871  -11.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000  -10.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5114  -11.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244  -10.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2163  -10.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3956  -10.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0420  -10.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160   -9.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994   -7.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9290   -8.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6424   -9.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194  -12.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2307  -12.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064  -12.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096  -13.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 23  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003082

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)(OC1COC(C(O)C1O)C(O)=O)C1CCC(CO)CC1O

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

> <INCHI_KEY>
AOAUVVLBNKMDEB-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>
-0.9996605743576626

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7077762902015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-({2-[2-hydroxy-4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)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>
12.810891615544113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.533046990933831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5944796765909874

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
82.28510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$