Mrv2104 05092309532D          

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    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    2.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0716    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9296    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002984

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)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>
VLYLVFHVHHGXHX-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>
-1.3356932500375018

> <JCHEM_AVERAGE_POLARIZABILITY>
45.321875460628235

> <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-(4-hydroxy-3-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>
7.308605868263148

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7391984093613835

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

> <JCHEM_VEBER_RULE>
0

$$$$