Mrv0541 02251208022D
55 54 0 0 0 0 999 V2000
14.1355 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2789 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9934 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7079 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4224 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1368 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8513 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5658 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2802 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9947 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7092 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2815 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7105 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 11.0487 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.3144 11.0487 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
29.9644 11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 11.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 13.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5684 13.5237 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
30.9809 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1559 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 13.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5684 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8552 10.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8552 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 12.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 12.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 10.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 9.8112 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
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 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
16 17 1 0 0 0 0
17 18 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
21 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 4 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
43 42 1 4 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
46 45 1 4 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
49 48 1 4 0 0 0
49 50 2 0 0 0 0
50 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
M CHG 2 25 -1 30 1
M END
> <DATABASE_ID>
MMDBc0034186
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3
> <INCHI_KEY>
GBNPCIWXLWZJGA-UHFFFAOYSA-N
> <FORMULA>
C46H86NO7P
> <MOLECULAR_WEIGHT>
796.1513
> <EXACT_MASS>
795.614190623
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
99.57048934333211
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.39
> <JCHEM_LOGP>
9.714317338528254
> <ALOGPS_LOGS>
-7.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
248.1829
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$