Mrv0541 02251200392D
59 58 0 0 0 0 999 V2000
36.2832 -10.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7646 -10.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9496 -10.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4310 -9.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6160 -9.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0974 -9.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2825 -9.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7639 -8.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9489 -8.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4303 -8.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6153 -8.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0967 -7.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2818 -7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7632 -7.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9482 -7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4296 -6.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6146 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0960 -6.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2811 -6.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7624 -5.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9475 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6139 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3176 -5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0953 -4.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2803 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9468 -4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4282 -3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6132 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0946 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2796 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7610 -2.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9461 -2.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4275 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0939 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2789 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7603 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9454 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6490 -1.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8341 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5377 -2.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7227 -2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4264 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6114 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3151 -4.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0588 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8738 -4.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1701 -3.9399 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.4002 -3.6436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.9400 -4.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4664 -3.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2814 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5778 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3927 -2.1434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.5210 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2644 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2077 -2.0151 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
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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 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
45 46 1 0 0 0 0
46 47 1 0 0 0 0
20 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 0 0 0 0
M CHG 2 51 -1 56 1
M END
> <DATABASE_ID>
MMDBc0034124
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20,22,42,45,49H,6-19,21,23-41,43-44,46-48H2,1-5H3
> <INCHI_KEY>
PGPURMZKEVWAFO-UHFFFAOYSA-N
> <FORMULA>
C50H98NO7P
> <MOLECULAR_WEIGHT>
856.2894
> <EXACT_MASS>
855.708091007
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
111.0595549867174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.97
> <JCHEM_LOGP>
12.590336013528256
> <ALOGPS_LOGS>
-7.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
263.33020000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$