Mrv0541 02241219512D          

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   -0.8249    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8859    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8873    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1247   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB012660

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
PUETUDUXMCLALY-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77453207231741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.332861082666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565252733196138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963198441804694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091933503647

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
99.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secoisolariciresinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012660

> <GENERIC_NAME>
Secoisolariciresinol

$$$$