Mrv1652303132023242D
59 58 0 0 1 0 999 V2000
20.8163 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1111 -10.6559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4059 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5215 -10.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7007 -10.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1111 -11.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2266 -10.2488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.6338 -10.9540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.8195 -9.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9318 -9.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6370 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3422 -9.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0473 -10.2488 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.6402 -10.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7000 -9.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7525 -10.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 -10.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 -10.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -10.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 -10.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2691 -10.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 -10.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 -10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4124 -10.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1271 -10.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8414 -10.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5560 -10.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2703 -10.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9849 -10.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6993 -10.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4139 -10.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1282 -10.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5572 -10.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2718 -10.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9862 -10.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9860 -9.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8215 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9649 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3939 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1084 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8229 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5373 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2518 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9663 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6807 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3953 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1097 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8242 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5387 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2531 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9676 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6821 -11.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3965 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3965 -12.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0279 -11.2947 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 2 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 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>
LMDB01167
> <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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
> <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/h9,11,14-17,20-23,27,29,46H,6-8,10,12-13,18-19,24-26,28,30-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-/t46-/m1/s1
> <INCHI_KEY>
DWNZYUCWYBDRIX-JXHRKKHCSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.67351556329652
> <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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.07
> <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>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.97e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01167
> <GENERIC_NAME>
PC(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))
$$$$