Mrv2104 12212309082D          

 26 28  0  0  1  0            999 V2000
   22.8624  -10.5713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8624  -11.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1479  -10.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1479  -11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4334  -10.5713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4334  -11.3963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0037  -12.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6716  -11.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2580  -12.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3386  -12.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0830  -12.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7724  -13.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234  -11.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -12.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -12.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -13.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -12.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -13.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -13.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8795  -12.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190  -10.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1479   -9.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -10.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -11.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -12.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2914  -11.3963    0.0000 O   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
M  END
> <DATABASE_ID>
PHUB002183

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2)OC([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10-,12+,13+,14-,15?,17-/m1/s1

> <INCHI_KEY>
DPSUQBKEHXAIDY-KMENYQFWSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997899823087797

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11895125516142

> <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-(3-{[(2R)-5-oxooxolan-2-yl]methyl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.028906179000000302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821233306206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336204374851729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622461954

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
83.3386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$