Mrv2104 09152309452D          

 33 36  0  0  0  0            999 V2000
   10.7810   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9245   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9245   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -8.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680   -8.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0679   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -6.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4941   -6.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2085   -7.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9231   -6.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9231   -6.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2085   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -7.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -7.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  1  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 27 13  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001362

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-7,12,17-20,22-23,25-27H,8H2,1H3,(H,28,29)/t12?,17-,18-,19+,20-,22+/s2

> <INCHI_KEY>
YENHHXRRVZQABI-IYIKKXRRNA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.407

> <EXACT_MASS>
462.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0233804090629468

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0090163636561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.925758614666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.619980635867277

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7315667829127204

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778063359

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
108.17059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$