Mrv2104 12212309472D          

 33 36  0  0  1  0            999 V2000
   20.2014  -12.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6304  -14.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7590  -15.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2890  -12.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3448  -10.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7738  -11.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9158  -13.7656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9158  -12.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2014  -14.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4868  -13.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4868  -12.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6304  -12.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7493  -14.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7493  -12.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6304  -11.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3448  -12.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0018  -13.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0018  -12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3448  -11.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0594  -12.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0594  -11.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0593  -10.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7738  -10.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0593   -9.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7738   -8.8155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4882   -9.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4882  -10.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3448   -8.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7738   -7.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2028   -8.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2027  -10.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2027  -11.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9172  -10.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22  5  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002311

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17+,18-,19-,21+/m0/s1

> <INCHI_KEY>
BUONZQIZWIITTB-AMTRDEDJSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007667071680183

> <JCHEM_AVERAGE_POLARIZABILITY>
43.145374601123464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.15268653999999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26241340913678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0064421603129543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761800333

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$