Mrv2104 03162315202D          

 28 29  0  0  0  0            999 V2000
    0.0498    0.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    2.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    0.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -0.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 28 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27  1  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001745

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)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)

> <INCHI_KEY>
LLKUARGHNZMSRT-UHFFFAOYNA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000594087139864

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21590406689333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(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>
3.9418317166874854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.018325006282751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7413075503390587

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.8117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$