Mrv1652308041623142D
43 42 0 0 0 0 999 V2000
-11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8361 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1216 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -9.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9782 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2637 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8348 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -6.0177 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 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 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 17 1 0 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 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 6 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
34 32 1 0 0 0 0
34 33 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 35 2 0 0 0 0
39 36 2 0 0 0 0
40 37 2 0 0 0 0
41 32 1 0 0 0 0
41 35 1 0 0 0 0
42 33 1 0 0 0 0
42 36 1 0 0 0 0
43 34 1 0 0 0 0
43 37 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00971
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H70O6/c1-4-7-9-11-13-15-17-18-20-21-23-25-27-30-36(39)42-33-34(32-41-35(38)29-6-3)43-37(40)31-28-26-24-22-19-16-14-12-10-8-5-2/h34H,4-33H2,1-3H3
> <INCHI_KEY>
ZRSCOWDQAGAMTK-UHFFFAOYSA-N
> <FORMULA>
C37H70O6
> <MOLECULAR_WEIGHT>
610.961
> <EXACT_MASS>
610.517239974
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
79.03024017967482
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(butanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate
> <ALOGPS_LOGP>
9.71
> <JCHEM_LOGP>
12.700186374333335
> <ALOGPS_LOGS>
-7.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658315493930175
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
176.87630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(butanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00971
> <GENERIC_NAME>
TG(16:0/14:0/4:0)
$$$$