Mrv1652306031606272D          

 34 37  0  0  1  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  1  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  2  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  2  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  6  0  0  0
 17 24  1  6  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  7  1  0  0  0  0
 19 27  1  1  0  0  0
 28  8  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 13 30  1  6  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042952

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OCC2=CC(=O)C3=C(O2)C=C2OC=CC2=C3OC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

> <INCHI_KEY>
SJRACCTZSAUMGO-WIMVFMHDSA-N

> <FORMULA>
C19H20O10

> <MOLECULAR_WEIGHT>
408.359

> <EXACT_MASS>
408.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40470990410907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.9447402079999992

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.880747001971692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.152702355364642

> <JCHEM_PKA_STRONGEST_BASIC>
-2.800609963538054

> <JCHEM_POLAR_SURFACE_AREA>
148.04999999999998

> <JCHEM_REFRACTIVITY>
96.36849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
khellol glucoside

> <JCHEM_VEBER_RULE>
0

> <NAME>
khelloside

> <CAS>
17226-75-4

> <TYPES>
PFAS; Phytotoxin

$$$$