Mrv0541 05061307052D
31 32 0 0 0 0 999 V2000
2.8579 -7.4250 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
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 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
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
15 13 1 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 14 1 0 0 0 0
20 18 1 0 0 0 0
21 9 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 4 1 0 0 0 0
24 15 1 0 0 0 0
25 5 1 0 0 0 0
25 20 1 0 0 0 0
26 6 1 0 0 0 0
26 10 1 0 0 0 0
27 7 1 0 0 0 0
27 17 1 0 0 0 0
28 8 1 0 0 0 0
28 18 1 0 0 0 0
29 11 1 0 0 0 0
29 19 1 0 0 0 0
30 12 1 0 0 0 0
30 20 1 0 0 0 0
31 16 1 0 0 0 0
31 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011399
> <DATABASE_NAME>
foodb
> <SMILES>
CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H38O11/c1-6-26-10-12-16(17(27-7-2)18(28-8-3)20(25-5)30-12)31-19-14(23)13(22)15(24-4)11(9-21)29-19/h11-23H,6-10H2,1-5H3
> <INCHI_KEY>
ZZSNKZQZMQGXPY-UHFFFAOYSA-N
> <FORMULA>
C20H38O11
> <MOLECULAR_WEIGHT>
454.5091
> <EXACT_MASS>
454.241412058
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
48.29367441496237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
-0.4173184813333336
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.81986982716558
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274753783213852
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292469637137
> <JCHEM_POLAR_SURFACE_AREA>
134.53000000000003
> <JCHEM_REFRACTIVITY>
106.3385
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011399
> <GENERIC_NAME>
Ethyl cellulose
$$$$