Mrv0541 02251201042D
59 58 0 0 0 0 999 V2000
19.2055 -5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5926 -5.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1871 -6.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9797 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5742 -6.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3669 -6.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9613 -6.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7540 -6.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3484 -7.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1411 -6.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7356 -7.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5282 -7.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1227 -7.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9153 -7.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5098 -8.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3024 -7.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8969 -8.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6895 -8.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2840 -8.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0766 -8.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6711 -9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4637 -8.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0582 -9.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8601 -10.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8508 -9.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4453 -9.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2380 -9.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4361 -8.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2287 -8.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4269 -7.7751 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
37.6261 -7.5769 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
39.2278 -7.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.6251 -6.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.4177 -6.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6159 -5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4085 -5.7158 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
40.6373 -6.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1797 -4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2011 -5.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8324 -10.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.6251 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2195 -10.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0122 -10.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6067 -10.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3993 -10.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9938 -11.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7864 -10.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3809 -11.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1735 -11.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7680 -11.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5606 -11.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7588 -10.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5514 -10.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.7496 -9.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.5422 -9.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7404 -8.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.5330 -8.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7312 -7.7751 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 2 0 0 0 0
24 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
31 33 2 0 0 0 0
31 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
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
28 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 0 0 0
50 51 2 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
M CHG 2 32 -1 37 1
M END
> <DATABASE_ID>
MMDBc0034117
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC
> <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/h21,23,42,45,49H,6-20,22,24-41,43-44,46-48H2,1-5H3
> <INCHI_KEY>
QALXUXWZWOUOFB-UHFFFAOYSA-N
> <FORMULA>
C50H98NO7P
> <MOLECULAR_WEIGHT>
856.2894
> <EXACT_MASS>
855.708091007
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
111.09738738482596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.98
> <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>
-4.757862141823363
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
263.3302
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.85e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$