Mrv0541 02241211082D          

 29 32  0  0  0  0            999 V2000
    3.5059   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024850

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2

> <INCHI_KEY>
BJBAEYMVZJJUEM-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53707009478245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.3249408293333332

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.804066690323623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201173292528242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142388160887873

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
98.42009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Afzelechin 7-apioside

> <CAS>
114590-44-2

$$$$