Mrv0541 02241217512D          

 26 28  0  0  0  0            999 V2000
    3.2416   -0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011629

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3

> <INCHI_KEY>
MHXCIKYXNYCMHY-UHFFFAOYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.566353467815695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3053103150000007

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423199215868431

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751300076356019

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877037087

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
97.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lariciresinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011629

> <GENERIC_NAME>
(-)-Lariciresinol

$$$$