Mrv2104 12212309452D          

 26 28  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  -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
 10 14  1  0  0  0  0
 15 14  1  1  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 23  1  6  0  0  0
 20 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002247

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
FTDMUGVYLIJMHW-BOHPSUBWSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998288242112489

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2179815813531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{[(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>
12.216821421373703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250457086964041

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613770525

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
83.3386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$