Mrv0541 05061312312D          

 29 32  0  0  0  0            999 V2000
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9706    0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4908   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
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 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034395

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1=CC2=C(O1)C=CC1=C2OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c1-20(2,29-19-17(25)16(24)15(23)12(8-21)27-19)13-7-10-11(26-13)5-3-9-4-6-14(22)28-18(9)10/h3-7,12,15-17,19,21,23-25H,8H2,1-2H3

> <INCHI_KEY>
RGKKEFIQHJTNIY-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.284282160442984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.021450419666667997

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199689733349391

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209532728852908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838622548577

> <JCHEM_POLAR_SURFACE_AREA>
138.82

> <JCHEM_REFRACTIVITY>
98.55339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edulisin VI

> <CAS>
161842-80-4

$$$$