Mrv2104 05092309572D          

 39 42  0  0  1  0            999 V2000
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    2.5006    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.6498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5005    2.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150    0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0715    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  8  2  0  0  0  0
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  5  8  1  0  0  0  0
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  9 22  1  0  0  0  0
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 16 26  1  0  0  0  0
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 20 30  1  0  0  0  0
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 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002986

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
XCKMDTYMOHXUHG-SXFAUFNYSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.39

> <EXACT_MASS>
476.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3306872403153895

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30700770188491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6012243126666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.311692650707941

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7391983951088803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780685726

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
111.38889999999998

> <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-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$