Mrv0541 05061310372D
35 36 0 0 0 0 999 V2000
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 8 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 9 1 0 0 0 0
24 14 2 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
31 4 1 0 0 0 0
31 14 1 0 0 0 0
32 10 1 0 0 0 0
32 21 1 0 0 0 0
33 11 1 0 0 0 0
33 22 1 0 0 0 0
34 12 1 0 0 0 0
34 21 1 0 0 0 0
35 13 1 0 0 0 0
35 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018149
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3
> <INCHI_KEY>
QAIPLYVRKVVKMO-UHFFFAOYSA-N
> <FORMULA>
C22H40O13
> <MOLECULAR_WEIGHT>
512.5452
> <EXACT_MASS>
512.246891366
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
52.570830339147506
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate
> <ALOGPS_LOGP>
-0.80
> <JCHEM_LOGP>
-1.5697468900000002
> <ALOGPS_LOGS>
-1.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.432789975100903
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910550174170844
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996
> <JCHEM_REFRACTIVITY>
116.13539999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018149
> <GENERIC_NAME>
Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
$$$$