Mrv0541 02251201552D
59 58 0 0 0 0 999 V2000
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 11.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
35.4887 11.7631 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.6637 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8387 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6012 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1887 13.1921 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
32.9032 13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4743 12.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7762 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6650 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3795 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0940 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8085 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5229 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2374 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9519 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9519 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6663 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6663 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3808 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3808 13.0006 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
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 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>
MMDBc0034116
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCCCC=CCCCCCC
> <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/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3
> <INCHI_KEY>
MWPRVEPTIHJPAL-UHFFFAOYSA-N
> <FORMULA>
C50H98NO7P
> <MOLECULAR_WEIGHT>
856.2894
> <EXACT_MASS>
855.708091007
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
111.12845663952324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadeca-1,11-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>
-4.757862141822196
> <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-1,11-dien-1-yloxy)-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$