Mrv1652303132023222D
57 56 0 0 1 0 999 V2000
19.1381 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4237 -12.8943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7092 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8526 -12.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9947 -12.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4237 -13.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5670 -12.4818 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.9795 -13.1963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.1545 -11.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2815 -12.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9960 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7105 -12.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4249 -12.4818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
23.0125 -13.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8374 -11.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1394 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9921 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7066 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4211 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1355 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8500 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5645 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2790 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9934 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7079 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4224 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1368 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8513 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5657 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2803 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2803 -11.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5813 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7245 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4389 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1534 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8619 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5704 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2849 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9993 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7137 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4281 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1425 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5719 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2863 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0007 -13.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7093 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7093 -14.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1518 -13.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 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
13 15 1 0 0 0 0
13 16 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
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 5 1 0 0 0 0
30 31 2 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
37 38 1 0 0 0 0
38 39 1 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
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
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 2 0 0 0 0
55 6 1 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01111
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
> <INCHI_KEY>
HZKNKWPYIHKKKL-USYZEHPZSA-N
> <FORMULA>
C46H92NO8P
> <MOLECULAR_WEIGHT>
818.1983
> <EXACT_MASS>
817.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
104.09079119642058
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-(tetracosanoyloxy)-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.15
> <JCHEM_LOGP>
10.78120836919492
> <ALOGPS_LOGS>
-7.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
243.47110000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-(tetracosanoyloxy)-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01111
> <GENERIC_NAME>
PC(14:0/24:0)
$$$$