Mrv2104 09152309552D          

 24 25  0  0  0  0            999 V2000
   -1.3733    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 21  1  0  0  0  0
 13 24  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000992

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CCC(CC1)C(C)(O)COC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
QLUXQCRCCGIUTP-UHFFFAOYNA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.376

> <EXACT_MASS>
346.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996688681422483

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55292011961687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.32317356666666786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220780996151245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529194877449809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318748907024637

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
82.28629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$