Mrv2104 12212309452D          

 26 27  0  0  1  0            999 V2000
   22.9004  -10.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9004  -11.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1858  -10.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1858  -12.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4714  -10.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4714  -11.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3815  -11.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485  -12.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8333  -11.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4460  -12.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8750  -12.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8750  -13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604  -12.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604  -13.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4460  -13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5894  -12.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6275  -12.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2065  -11.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0475  -10.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7569  -10.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1858   -9.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6148  -10.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6148  -12.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6148  -12.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3293  -11.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
  6 16  1  1  0  0  0
  5 21  1  6  0  0  0
  3 22  1  1  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002262

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c18-11(19)7-2-1-4-9-5-3-6-10(8-9)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h3,5-6,8,12-15,17,20-22H,1-2,4,7H2,(H,18,19)(H,23,24)/t12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
QIDJFDSJLFBCAV-KSXIZUIISA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.354

> <EXACT_MASS>
370.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9978645994121493

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3427071879336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[3-(4-carboxybutyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6933412233333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.336899775917784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3270873047162426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622461564

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
85.16129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[3-(4-carboxybutyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$