Mrv2104 02272310502D          

 32 35  0  0  1  0            999 V2000
    0.0699   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0699    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7843    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7843    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6445   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0734    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8562    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0699   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  1  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  2  0  0  0  0
 19 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 17 27  1  6  0  0  0
 18 28  1  1  0  0  0
 19 29  1  6  0  0  0
 30 14  2  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 21 31  1  1  0  0  0
 16 32  1  0  0  0  0
 21 32  1  0  0  0  0
 26 13  1  0  0  0  0
 22  7  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
PHUB000503

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m0/s1

> <INCHI_KEY>
RKWHWFONKJEUEF-UNJWAJPSSA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.387

> <EXACT_MASS>
449.107837916

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014780524606766

> <JCHEM_AVERAGE_POLARIZABILITY>
42.581267293912745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$