Mrv0541 02251201532D
57 56 0 0 0 0 999 V2000
-8.6249 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9105 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1960 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4815 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 0.7954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.7954 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.8395 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -1.6796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8230 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.0921 0.0000 C 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
7 6 1 4 0 0 0
7 8 2 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 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 4 0 0 0
17 18 2 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 4 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
20 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
M CHG 2 49 -1 54 1
M END
> <DATABASE_ID>
MMDBc0034106
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3
> <INCHI_KEY>
IWLBPHJZJWTKKU-UHFFFAOYSA-N
> <FORMULA>
C48H86NO7P
> <MOLECULAR_WEIGHT>
820.1727
> <EXACT_MASS>
819.614190623
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
102.93649435799733
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.61
> <JCHEM_LOGP>
10.253512056861586
> <ALOGPS_LOGS>
-7.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141895474
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
258.59459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$