Mrv1652303302019572D
57 56 0 0 1 0 999 V2000
18.1448 -11.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4396 -11.4220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7344 -11.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8500 -11.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0293 -11.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4396 -12.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5552 -11.0149 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.9623 -11.7201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.1480 -10.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2603 -10.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9655 -11.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6707 -10.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3759 -11.0149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.9687 -11.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0285 -10.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0810 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0267 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7412 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4556 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1701 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5991 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3135 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0280 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7425 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4569 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1714 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8859 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6003 -11.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3148 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3148 -10.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7211 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7224 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4369 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8659 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5804 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0093 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7238 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4383 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1527 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8672 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5817 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2962 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0107 -12.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7251 -12.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7251 -13.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4841 -12.1296 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 5 1 0 0 0 0
32 33 2 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 6 1 0 0 0 0
55 56 2 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01117
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
> <INCHI_KEY>
GHBAFISLPNCOEP-USYZEHPZSA-N
> <FORMULA>
C46H92NO8P
> <MOLECULAR_WEIGHT>
818.1983
> <EXACT_MASS>
817.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
104.02693891169523
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(hexadecanoyloxy)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>
1.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01117
> <GENERIC_NAME>
PC(16:0/22:0)
$$$$