Mrv2104 08312315402D          

 34 37  0  0  0  0            999 V2000
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   -5.0678   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2209   -1.7826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2430   -0.9576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3701    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0846    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8705   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9353   -2.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
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 10 28  1  0  0  0  0
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  5 28  1  0  0  0  0
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 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001744

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16?,17?,18?,19-,20?,22?/s2

> <INCHI_KEY>
WMVRRRYTJXAVND-OTGUYBCQNA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002936163082373712

> <JCHEM_AVERAGE_POLARIZABILITY>
46.439609604091416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.006792484000000126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.486790459716598

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.930234735947329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2936944436346764

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$