Mrv2104 12212309422D          

 27 28  0  0  1  0            999 V2000
   15.6742  -13.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3412  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260  -13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -13.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -13.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -14.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -13.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -15.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -14.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -15.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -15.8932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5966  -16.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5966  -17.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8821  -17.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1676  -16.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676  -17.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3111  -15.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3111  -17.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -18.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -17.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -17.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -18.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -13.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202  -13.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532  -12.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992  -13.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402  -12.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
 16 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  0  0  0  0
  1 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002223

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(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>
UGIYSEJJABCPSW-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>
-2.0001383602464404

> <JCHEM_AVERAGE_POLARIZABILITY>
37.317992489652994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(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>
4.067036376562585

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0473598731156892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975275015

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

> <JCHEM_VEBER_RULE>
0

$$$$