Mrv2104 09152312162D          

 23 24  0  0  0  0            999 V2000
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   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    4.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    4.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    3.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    1.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  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
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  8  9  2  0  0  0  0
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 16 22  1  0  0  0  0
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  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002630

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(COC2OC(C(O)C(O)C2O)C(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1/C16H26O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h9-14,16-19H,1,3-7H2,2H3,(H,20,21)

> <INCHI_KEY>
LTCRXGFBUORSCF-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>
-0.999584932815575

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9043079966948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8161061386666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228030647850597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6252072741347217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864920983021414

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.7627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$