Mrv2104 12212309332D          

 28 30  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
   20.9871  -14.1279    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  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
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002212

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)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>
NGMVEYPQYAIGEI-XLDSZWISSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998681384248961

> <JCHEM_AVERAGE_POLARIZABILITY>
38.196043727691006

> <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-(2-methoxy-4-{[(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>
12.216690147009952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.142046315161732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573377

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
89.80180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$