Mrv1652304062013162D          

 28 30  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8689    0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8689    0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7255    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.3259    0.0000 C   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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  1  0  0  0
 18 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  1  0  0  0
 18 23  1  6  0  0  0
 16 24  1  6  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096214

> <DATABASE_NAME>
bmdb

> <SMILES>
COC(=O)[C@H]1OC(OC2=CC(O)=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
SNIRJYJBIJKJEM-LQOUNWOVSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58279279602685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.18657744466666562

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.166293838754143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.355539935829588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868312024582437

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
90.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096214

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

$$$$