Mrv2104 03172309302D          

 36 39  0  0  1  0            999 V2000
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    3.2152    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9299    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2153   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5007   -0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6444    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
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  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
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  6  9  1  0  0  0  0
 11  6  1  0  0  0  0
 15  7  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 34  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002310

> <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(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(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>
CJPIUMOCTBARLM-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>
-1.0060837236429678

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4027161071762

> <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-(3-hydroxy-4-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>
9.34398760835357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922030426643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.292621442841637

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

> <JCHEM_VEBER_RULE>
0

$$$$