Mrv2104 09152311492D          

 29 31  0  0  0  0            999 V2000
    0.0216    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    3.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -2.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -3.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -3.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 24 26  1  0  0  0  0
 18 29  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001481

> <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-OWOJBTEDNA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0342350398777358

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79605210970159

> <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-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
1.4545973309999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.602238223812245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.135361544264777

> <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

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

> <JCHEM_VEBER_RULE>
0

$$$$