Mrv2104 03172309062D          

 26 28  0  0  0  0            999 V2000
   -0.6529    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4095    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -1.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3609   -0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0754    1.2093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3610    1.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6464    1.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7900   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  6  0  0  0
 12 14  2  0  0  0  0
 15  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  1  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 18 24  1  6  0  0  0
 19 26  1  1  0  0  0
 20 25  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002237

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/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-/s2

> <INCHI_KEY>
DPSUQBKEHXAIDY-VGVHYFMVNA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997899823087798

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98725047166045

> <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-(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>
83.33859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,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

$$$$