Mrv1652308041623152D
47 46 0 0 0 0 999 V2000
-12.9789 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0275 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -12.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2645 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3131 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -11.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5986 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1211 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1697 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4552 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6921 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9776 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -10.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -9.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 17 1 0 0 0 0
23 21 1 0 0 0 0
24 23 1 0 0 0 0
25 22 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 9 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
38 36 1 0 0 0 0
38 37 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 0 0 0 0
41 35 1 0 0 0 0
42 39 2 0 0 0 0
43 40 2 0 0 0 0
44 41 2 0 0 0 0
45 36 1 0 0 0 0
45 39 1 0 0 0 0
46 37 1 0 0 0 0
46 40 1 0 0 0 0
47 38 1 0 0 0 0
47 41 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00981
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H78O6/c1-4-7-10-12-14-16-18-19-20-21-23-24-26-28-31-34-40(43)46-37-38(36-45-39(42)33-30-9-6-3)47-41(44)35-32-29-27-25-22-17-15-13-11-8-5-2/h38H,4-37H2,1-3H3
> <INCHI_KEY>
BYIJSVHOFIDXCL-UHFFFAOYSA-N
> <FORMULA>
C41H78O6
> <MOLECULAR_WEIGHT>
667.069
> <EXACT_MASS>
666.579840232
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
87.44994005669375
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(hexanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
> <ALOGPS_LOGP>
10.10
> <JCHEM_LOGP>
14.478461034333332
> <ALOGPS_LOGS>
-7.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867980952499
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
195.28030000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(hexanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00981
> <GENERIC_NAME>
TG(18:0/14:0/6:0)
$$$$