Mrv2104 12212309342D          

 28 30  0  0  1  0            999 V2000
   22.8624  -10.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8624  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1479  -10.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1479  -12.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4334  -10.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4334  -11.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0037  -12.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6716  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2580  -13.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3386  -12.3690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0830  -13.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7724  -13.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234  -12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -12.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -12.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -13.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -12.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -13.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -13.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8795  -12.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190  -10.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1479   -9.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -10.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -12.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -12.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2914  -11.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8795  -13.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8794  -14.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  1  0  0  0
  5 21  1  6  0  0  0
  3 22  1  1  0  0  0
  1 23  1  6  0  0  0
 24  2  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002213

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1OC([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16?,18-/m1/s1

> <INCHI_KEY>
VZGJAVFCUBLIJF-CLANQDAESA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998395045137433

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12724536778969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.18657744466666562

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21668995726716

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.22358172581818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976934126

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
89.80180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$