Mrv0541 02241220482D          
 
 39 43  0  0  1  0            999 V2000
   19.0537   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549  -10.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -13.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -10.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7750   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1462  -11.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3212  -11.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0737  -12.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7338  -12.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -12.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -13.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   -8.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986  -10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132  -14.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8087  -13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -14.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0941  -14.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7986  -15.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5131  -14.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3687  -13.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -16.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -15.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2374  -15.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  1  0  0  0
  8  9  1  0  0  0  0
 16 21  1  1  0  0  0
  9 10  2  0  0  0  0
 17 22  1  1  0  0  0
 18 11  1  1  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  6  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001440

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
QLJNETOQFQXTLI-JKUDBEEXSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.5257

> <EXACT_MASS>
520.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.26248130093377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.009691453999999891

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202015174201058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908521419511155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
156.53

> <JCHEM_REFRACTIVITY>
127.24459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001440

> <GENERIC_NAME>
(-)-Pinoresinol

$$$$