Mrv2104 06072104322D          

 29 30  0  0  0  0            999 V2000
    1.5995    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    2.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001748

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26)

> <INCHI_KEY>
WOBDOUCWWPCYBL-UHFFFAOYNA-N

> <FORMULA>
C18H24O11

> <MOLECULAR_WEIGHT>
416.379

> <EXACT_MASS>
416.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993063002457057

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40677546051533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.8510485693333321

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8633750195498155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0674226360895913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7416207765877205

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
93.29399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$