Mrv0541 05061311512D          

 37 40  0  0  0  0            999 V2000
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020225

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2C(C(CO)C(CO)CC2=C1)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-34-19-7-13-5-14(9-27)16(10-28)22(15(13)8-17(19)30)12-3-4-18(20(6-12)35-2)36-26-25(33)24(32)23(31)21(11-29)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3

> <INCHI_KEY>
LLUBKLPJYIQJPI-UHFFFAOYSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.5416

> <EXACT_MASS>
522.21011193

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.75815081302952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.4876297576666652

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203791184855344

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237672538750974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036864610410513

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
130.01699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020225

> <GENERIC_NAME>
Isolariciresinol 4'-O-beta-D-glucoside

$$$$