Mrv2104 03172309232D          

 36 39  0  0  1  0            999 V2000
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    0.6592    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0552   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6276   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7696   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6592   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7710   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3420   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4854   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6275   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002148

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1

> <INCHI_KEY>
MZJSKSYVZZIYPF-ZRRVXMDUSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0052904760873371

> <JCHEM_AVERAGE_POLARIZABILITY>
46.222556565014926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-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>
9.384029264271014

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922042199331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.292411375820786

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$