Mrv2104 10032321022D          

 24 25  0  0  0  0            999 V2000
    7.8035  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285  -11.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535  -11.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267  -12.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303  -10.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -10.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -9.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -8.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357   -7.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510   -7.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -10.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592  -10.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746  -10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4918   -8.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2053   -9.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036  -10.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9171  -10.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882  -10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4864  -11.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9207   -8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343   -9.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9225   -7.9619    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 12  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
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 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>
PHUB003083

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
BCPFCWACFQVHTQ-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>
-0.9997917075248581

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22401999570227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)cyclohexyl]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>
12.812357688316075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3222424538821365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594485447901155

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
82.2851

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$