Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
18.2430 -8.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5378 -9.0256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8326 -8.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9482 -9.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1275 -9.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5378 -9.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6534 -8.6185 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.0605 -9.3236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.2462 -7.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3585 -8.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0637 -8.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7689 -8.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4741 -8.6185 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.0669 -9.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1267 -7.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1792 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1248 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8393 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5538 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2682 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6972 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4117 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1261 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8407 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5551 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2696 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9841 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6985 -9.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4130 -8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4130 -7.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8206 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5351 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9640 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6786 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3930 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1075 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8220 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5365 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2509 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9654 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6799 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3944 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1089 -9.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8233 -10.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8233 -11.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4546 -9.6349 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 2 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 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 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>
LMDB01131
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/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/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1
> <INCHI_KEY>
DOKTZAMOHSCUOQ-VGURBHAXSA-N
> <FORMULA>
C48H94NO8P
> <MOLECULAR_WEIGHT>
844.2356
> <EXACT_MASS>
843.671705501
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
106.82187984088463
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
11.308424042528252
> <ALOGPS_LOGS>
-7.73
> <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>
253.78970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01131
> <GENERIC_NAME>
PC(18:1(11Z)/22:0)
$$$$