Mrv1652303132023242D
59 58 0 0 1 0 999 V2000
20.1782 -9.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4730 -9.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7678 -9.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8834 -9.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0626 -9.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4730 -10.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5886 -9.3258 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.9958 -10.0310 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.1815 -8.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2938 -8.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9989 -9.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7042 -8.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4094 -9.3258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.0022 -10.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0620 -8.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1145 -9.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -9.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -9.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 -9.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 -9.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6308 -9.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3452 -9.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0598 -9.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7741 -9.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4888 -9.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2032 -9.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9178 -9.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6321 -9.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3467 -9.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0611 -9.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7757 -9.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4900 -9.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2047 -9.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9191 -9.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6337 -9.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3480 -9.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3479 -8.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -10.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 -10.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -10.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0412 -10.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7555 -10.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4701 -10.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1845 -10.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8992 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6135 -10.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3281 -10.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0425 -10.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7571 -10.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4714 -10.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1860 -10.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9004 -10.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6151 -10.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3294 -10.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0440 -10.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7584 -10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7582 -11.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3211 -10.3422 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 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 2 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 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 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>
LMDB01166
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/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/h14-17,20-23,27,29,33,35,46H,6-13,18-19,24-26,28,30-32,34,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1
> <INCHI_KEY>
TYRTWVKQVGNGSZ-RGBTVBCDSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.82799841486357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.10
> <JCHEM_LOGP>
9.498815759194922
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680169
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.96e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01166
> <GENERIC_NAME>
PC(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
$$$$