4481259
  Mrv2104 12142208322D          

 32 35  0  0  0  0            999 V2000
    4.2364   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.4904    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    3.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
PHUB002544

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/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

> <INCHI_KEY>
RKWHWFONKJEUEF-UHFFFAOYNA-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>
43.05049631469143

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.90

> <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>
193.43999999999997

> <JCHEM_REFRACTIVITY>
116.2575

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$