Mrv2104 02212309442D          

 25 26  0  0  0  0            999 V2000
   -1.4575   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    3.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    2.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 14  9  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002614

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C(O)C1)C(=O)OC1C(O)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H24O9/c1-6(2)7-3-4-8(9(17)5-7)15(22)25-13-11(19)10(18)12(14(20)21)24-16(13)23/h7-13,16-19,23H,1,3-5H2,2H3,(H,20,21)

> <INCHI_KEY>
NCSVWGXSKBNEHZ-UHFFFAOYNA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.359

> <EXACT_MASS>
360.142032353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999182331502524

> <JCHEM_AVERAGE_POLARIZABILITY>
35.757736397842265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.6174870723333332

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.313933849592148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1206356520914507

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940566161583182

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
81.13569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$