Mrv0541 05061305132D          

 32 33  0  0  0  0            999 V2000
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    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
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 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002286

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C=C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O10/c1-6-22(5,9-7-8-11(2)3)32-21-19(28)17(26)15(24)13(31-21)10-29-20-18(27)16(25)14(23)12(4)30-20/h6,8,12-21,23-28H,1,7,9-10H2,2-5H3

> <INCHI_KEY>
SZTBSKBBYWJFEJ-UHFFFAOYSA-N

> <FORMULA>
C22H38O10

> <MOLECULAR_WEIGHT>
462.5311

> <EXACT_MASS>
462.246497436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.862733014764586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.15273112799999986

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443901764279698

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916948367206082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
113.48949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002286

> <GENERIC_NAME>
xi-Linalool 3-[rhamnosyl-(1->6)-glucoside]

$$$$