Mrv1652303132023222D
57 56 0 0 1 0 999 V2000
18.3511 -11.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6459 -11.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9407 -11.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0562 -11.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2355 -11.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6459 -12.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7614 -11.5453 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.1686 -12.2504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.3543 -10.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4666 -11.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1717 -11.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8770 -11.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5821 -11.5453 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.1750 -12.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2348 -10.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2873 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2330 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3764 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0908 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8053 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5198 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2342 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9487 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6632 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3777 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0921 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8066 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5211 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5211 -10.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9288 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6432 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3577 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0722 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7866 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5011 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2156 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9300 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3590 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0734 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7879 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5024 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2169 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9314 -13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9314 -14.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6314 -12.4733 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 5 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 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 6 1 0 0 0 0
55 56 2 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01118
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1
> <INCHI_KEY>
IESVDEZGAHUQJU-ZLBXKVHBSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.5545928171486
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.82
> <JCHEM_LOGP>
8.609678429194922
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684
> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.1707000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01118
> <GENERIC_NAME>
PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
$$$$