Mrv2104 06072104302D          

 29 31  0  0  0  0            999 V2000
   -2.5377    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -1.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 23 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001504

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-

> <INCHI_KEY>
QWSAYEBSTMCFKY-UPHRSURJNA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0108979730037844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.509606049043875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.4545973309999995

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10200942018762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1353625575872637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267715644625

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.46729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$