Mrv2104 12212309402D          

 27 28  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  -11.7010    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  -13.7223    0.0000 O   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  -12.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2065  -11.8853    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
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
  6 17  1  1  0  0  0
  5 22  1  6  0  0  0
  3 23  1  1  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002222

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCCCC(O)=O)=CC=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
PFXCVFMGZFVRNQ-KSXIZUIISA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998290880831693

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17927513868409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.38977590166666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9754727987322824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1070570699239397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976151729

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.14219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$