Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
18.5181 -10.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -11.1470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1077 -10.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2232 -11.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4025 -11.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -11.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9284 -10.7399 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3356 -11.4451 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.5213 -10.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6336 -10.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3387 -10.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0439 -10.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7491 -10.7399 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.3419 -11.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4017 -9.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4543 -11.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 -10.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5433 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9722 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6867 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4012 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1157 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8302 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5446 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2591 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9736 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -9.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0957 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5247 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2392 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9536 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3826 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0970 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8115 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5260 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2405 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9550 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6694 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3839 -11.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0984 -12.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0984 -13.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7002 -11.7269 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
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 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 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 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 1 0 0 0 0
56 57 1 0 0 0 0
57 6 1 0 0 0 0
57 58 2 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01129
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,46H,6-13,15,17-19,21,23-45H2,1-5H3/b16-14-,22-20-/t46-/m1/s1
> <INCHI_KEY>
QSSXNEFJRXXKQD-SZAAGBBJSA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
104.45091323468628
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.38
> <JCHEM_LOGP>
10.946502385861589
> <ALOGPS_LOGS>
-7.58
> <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>
254.90630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01129
> <GENERIC_NAME>
PC(18:0/22:2(13Z,16Z))
$$$$