Mrv2104 06072104312D          

 24 25  0  0  0  0            999 V2000
   -0.9526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001586

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22)

> <INCHI_KEY>
CRPJAKFIDGRHLV-UHFFFAOYNA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990593148385616

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44990502805621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.19579610666666628

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.991604651976895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1654511419130804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613770525

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
75.9593

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$