Mrv2104 03132311152D          

 24 25  0  0  0  0            999 V2000
   18.7714  -20.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429  -20.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427  -19.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7715  -19.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427  -18.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7716  -18.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570  -20.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571  -19.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0573  -17.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147  -17.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146  -17.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2003  -16.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2005  -18.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2005  -19.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0573  -17.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4858  -17.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6292  -16.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6291  -18.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2004  -15.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9149  -19.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4859  -19.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429  -16.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4861  -17.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7714  -16.7473    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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000997

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)

> <INCHI_KEY>
FHTHLGGWYHOQOW-UHFFFAOYNA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.344

> <EXACT_MASS>
342.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997559778166205

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56315868386571

> <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)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.6970450286666674

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212240445666758

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399599857314645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869064304514017

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
80.4961

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$