Mrv0541 12021206462D          

 27 29  0  0  0  0            999 V2000
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -3.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3378   -4.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3767   -4.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0911   -4.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0911   -3.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8056   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -3.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    2.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
 15  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  1 22  1  0  0  0  0
 24 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041562

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
RUSMDDXSDLDLKU-PHPHFFAHSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.3347

> <EXACT_MASS>
384.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88770612265086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.3324715006666663

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.35566941118355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1367917938399303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705830995

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
85.31949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-glucuronide

$$$$