Mrv2104 10012300042D          

 24 25  0  0  0  0            999 V2000
    7.8435   -6.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -7.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -6.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -7.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -7.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -6.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -7.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -7.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2725   -7.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -7.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2725   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -8.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619   -8.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119   -8.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   -9.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -7.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -6.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -4.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -4.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 18  1  0  0  0  0
  2 13  1  0  0  0  0
  4 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001021

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(C)(C)O

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

> <INCHI_KEY>
WFMMSESEUZVZOV-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>
-0.9993561488317122

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32154901621906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.21584591866666808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226847504253998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8135616761072346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.80445074143604

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.46329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$