Mrv1652304062013162D          

 29 31  0  0  0  0            999 V2000
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   -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
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   -0.9699   -4.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2554   -4.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4590   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -3.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7 16  1  0  0  0  0
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 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
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  5 27  1  0  0  0  0
 27 17  1  0  0  0  0
 23 28  2  0  0  0  0
 19 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096212

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1

> <INCHI_KEY>
KPVLDYMZFUPBJG-VHXBZSDJSA-N

> <FORMULA>
C18H22O11

> <MOLECULAR_WEIGHT>
414.3607

> <EXACT_MASS>
414.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2288830686213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.49014276633333304

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.183506207130208

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9260259934679134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827984979038

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096212

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

$$$$