Mrv0541 02241220562D          

 31 32  0  0  1  0            999 V2000
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   -0.7145   -0.4125    0.0000 O   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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
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  9 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001184

> <DATABASE_NAME>
foodb

> <SMILES>
COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1

> <INCHI_KEY>
YLGXILFCIXHCMC-JHGZEJCSSA-N

> <FORMULA>
C20H38O11

> <MOLECULAR_WEIGHT>
454.5091

> <EXACT_MASS>
454.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75994073623606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.44163716566666533

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267217342475703

> <JCHEM_POLAR_SURFACE_AREA>
101.53000000000003

> <JCHEM_REFRACTIVITY>
106.34629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001184

> <GENERIC_NAME>
Methyl cellulose

$$$$