Mrv2104 09152309522D          

 24 25  0  0  0  0            999 V2000
   -0.7511   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    2.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 24  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002620

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C)(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1/C16H26O8/c1-7(2)8-4-5-16(3,9(17)6-8)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h8-13,15,17-20H,1,4-6H2,2-3H3,(H,21,22)

> <INCHI_KEY>
HMSDGORNDZKYPS-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>
-0.9996265985377305

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06304838126552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.2932335366666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.219426775528067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5804122283807005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2459735734055246

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.03159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$