Mrv2104 12212309122D          

 27 29  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  -12.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -12.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -12.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1650  -13.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -12.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4505  -13.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361  -13.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8795  -12.2547    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
   19.4505  -14.7297    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
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002186

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9-,12+,13+,14-,15?,17-/m1/s1

> <INCHI_KEY>
RUSMDDXSDLDLKU-QCUPUCICSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.337

> <EXACT_MASS>
384.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042593570086058

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04193172112005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.3324715006666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.35566941118355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1367917938399303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705831

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
85.31949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$