Mrv2104 09152309302D          

 23 24  0  0  0  0            999 V2000
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   -0.8160   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -2.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002628

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CCC(CC1OC1OC(C(O)C(O)C1O)C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C16H26O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-14,16-19H,1,4-6H2,2-3H3,(H,20,21)

> <INCHI_KEY>
ORGNDHQXPIFSRM-UHFFFAOYNA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.377

> <EXACT_MASS>
330.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995811670518907

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30891640951434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8660662283333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227604571920201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6290756849586034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499361557932

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.5035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$