Mrv2104 03102314512D          

 37 40  0  0  0  0            999 V2000
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   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  2  2  0  0  0  0
 10  3  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  5 19  1  0  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
 26 35  1  1  0  0  0
 27 36  1  6  0  0  0
 27 22  1  0  0  0  0
 22 32  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
PHUB002697

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22?/s2

> <INCHI_KEY>
ZZWPMFROUHHAKY-JCCRHKSSNA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.414

> <EXACT_MASS>
463.123487981

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16131612860304867

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38788116677597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.538794373972953

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.44

> <JCHEM_REFRACTIVITY>
120.73979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$