Mrv1652303132023242D
59 58 0 0 1 0 999 V2000
18.5181 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -8.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1077 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2232 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4025 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -9.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9284 -8.3434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3356 -9.0486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.5213 -7.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6336 -7.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3387 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0439 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7491 -8.3434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.3419 -9.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4017 -7.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4543 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5433 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9722 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6867 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4012 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1157 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8302 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5446 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2591 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9736 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -7.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0957 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5247 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2392 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9536 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6681 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3826 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0970 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8115 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5260 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2405 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9550 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6694 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3839 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0984 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0984 -10.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7002 -9.4581 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
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 2 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>
LMDB01159
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,46H,6-20,22,24-45H2,1-5H3/b23-21-/t46-/m1/s1
> <INCHI_KEY>
BUESVEVOCVSHOF-CRPILRSJSA-N
> <FORMULA>
C48H94NO8P
> <MOLECULAR_WEIGHT>
844.2356
> <EXACT_MASS>
843.671705501
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
106.7195855177475
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.41
> <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-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01159
> <GENERIC_NAME>
PC(20:0/20:1(11Z))
$$$$