Mrv1652303102016572D          

 33 35  0  0  1  0            999 V2000
    4.1801    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    4.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    6.1259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    1.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    6.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 12 20  1  1  0  0  0
 13 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  1  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
 17 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096187

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1(CC2=CC(O)=C(O[C@@]3([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)C=C2)CCC(=O)O1

> <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-GHPVWUPISA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.3347

> <EXACT_MASS>
384.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.296432526345605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.3324715006666663

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.739423147911136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0598960355045155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752750155

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
85.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096187

> <GENERIC_NAME>
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide

$$$$