Mrv1652309272007302D          

 32 35  0  0  0  0            999 V2000
   -1.3862    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6631    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5188    0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9563    0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  5  1  0  0  0  0
  1 15  1  0  0  0  0
 13  5  1  0  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 18  2  0  0  0  0
  8 20  2  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  6  0  0  0
 12 10  2  0  0  0  0
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 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014720

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

> <INCHI_KEY>
KOWMJRJXZMEZLD-HCIHMXRSSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.437

> <EXACT_MASS>
418.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.870278894373826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9624170159999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.60402888358133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.001968892253409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.741418411118898

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
108.02659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-syringaresinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014720

> <GENERIC_NAME>
(+)-Syringaresinol

$$$$