Mrv2104 09152312112D          

 24 25  0  0  0  0            999 V2000
    2.0756    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -2.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -0.3203    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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 12 24  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002621

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CCC(CC1)C(C)(CO)OC1OC(C(O)C(O)C1O)C(O)=O

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

> <INCHI_KEY>
KODGHTFKSMINDM-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>
-0.9995329694644266

> <JCHEM_AVERAGE_POLARIZABILITY>
35.213593172032446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}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>
12.22389125890513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6758392885398163

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0784303567398945

> <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-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$