Mrv1652303132023242D
57 56 0 0 1 0 999 V2000
18.6065 -10.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9012 -10.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1961 -10.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3116 -10.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4909 -10.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9012 -11.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0168 -10.3667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.4240 -11.0718 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.6097 -9.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7220 -9.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4271 -10.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1323 -9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8375 -10.3667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.4303 -11.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4901 -9.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5427 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2027 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9172 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6317 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3462 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0606 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7751 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4896 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2041 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9186 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6330 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3475 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0620 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7764 -10.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7764 -9.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 -12.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8985 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6131 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3275 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0420 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7565 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4710 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1854 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8999 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6144 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3289 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0434 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7578 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4723 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1868 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1868 -12.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7297 -11.4224 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 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 5 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 2 0 0 0 0
6 55 1 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01158
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
> <INCHI_KEY>
PFDOAXXOABJINJ-USYZEHPZSA-N
> <FORMULA>
C46H92NO8P
> <MOLECULAR_WEIGHT>
818.1983
> <EXACT_MASS>
817.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
104.05365615663712
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.14
> <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>
243.47110000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.71e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01158
> <GENERIC_NAME>
PC(20:0/18:0)
$$$$