Mrv1652309271714162D          

 29 34  0  0  1  0            999 V2000
    2.5552    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2042    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3387    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.6457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0167    0.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.0217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2332   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  5  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000334

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CO[C@@H](C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1

> <INCHI_KEY>
KQRXQIPRDKVZPW-ICCDWZQGSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85695440993203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.143134335666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352988645058153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7751975564756726

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
91.72670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000334

> <GENERIC_NAME>
Episesaminol

$$$$