Mrv2104 03162315522D          

 28 29  0  0  0  0            999 V2000
    0.0124    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    3.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    3.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8458    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
 19  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 17  8  1  0  0  0  0
  5 20  1  0  0  0  0
  8  6  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002238

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H](CCC(O)=O)CC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)/t8-,12?,13?,14?,15?,17?/s2

> <INCHI_KEY>
BKJQCPDRWDNBIN-NMKWKLTFNA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0002579704680388

> <JCHEM_AVERAGE_POLARIZABILITY>
37.790480233703036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{5-[(2R)-4-carboxy-2-hydroxybutyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.996942625333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8713414228916236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.074100244217713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7399295045161267

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.81169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(2R)-4-carboxy-2-hydroxybutyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$