Mrv0541 02241221272D
23 21 0 0 0 0 999 V2000
-5.4216 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 -0.3154 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.4169 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1314 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1314 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7024 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
18 23 1 0 0 0 0
M CHG 1 17 -1
M END
> <DATABASE_ID>
FDB019503
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1
> <INCHI_KEY>
OBUIJXGSLHKGIH-UHFFFAOYSA-M
> <FORMULA>
C17H33O6
> <MOLECULAR_WEIGHT>
333.4403
> <EXACT_MASS>
333.227713788
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.452462662345035
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propane-1,2,3-triol 3-oxotetradecanoate
> <JCHEM_LOGP>
4.700162086333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.053950588383103
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651
> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466
> <JCHEM_POLAR_SURFACE_AREA>
57.2
> <JCHEM_REFRACTIVITY>
79.4119
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxotetradecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019503
> <GENERIC_NAME>
3-Oxotetradecanoic acid glycerides
$$$$