Mrv2104 12212309432D          

 27 29  0  0  1  0            999 V2000
   15.3968  -13.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0647  -13.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6511  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7317  -13.8296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4761  -14.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1656  -15.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165  -13.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -14.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -14.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -14.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -13.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -15.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -14.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2726  -13.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2726  -15.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2725  -16.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9871  -16.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9871  -17.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2725  -17.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5581  -16.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -17.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7015  -16.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7015  -17.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2725  -18.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -17.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1292  -17.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8436  -18.6653    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  5  1  6  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  1  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 21 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002234

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8-,12+,13+,14-,15+,17-/m1/s1

> <INCHI_KEY>
OTBJYBQGMPICIK-UYQMYPNPSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.337

> <EXACT_MASS>
384.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017108380694615

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99860636942735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{[(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>
9.739423147911136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0598960355045133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975275016

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
85.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$