Mrv1652303132023222D
59 58 0 0 1 0 999 V2000
19.3136 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6084 -8.8783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9032 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0188 -8.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1981 -8.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6084 -9.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7239 -8.4712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.1311 -9.1763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.3168 -7.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4291 -8.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1343 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8395 -8.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5447 -8.4712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
23.1375 -9.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1973 -7.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2498 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7666 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1955 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6244 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3389 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0534 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7678 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4823 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1968 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9112 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6257 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3402 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0546 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7691 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4836 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4836 -7.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7478 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1768 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6058 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0347 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7492 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6071 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3216 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0360 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7505 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4650 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1794 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8939 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8939 -10.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3975 -9.5170 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 2 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 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>
LMDB01124
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1
> <INCHI_KEY>
IFFKOYCNNLGBBE-VGURBHAXSA-N
> <FORMULA>
C48H94NO8P
> <MOLECULAR_WEIGHT>
844.2356
> <EXACT_MASS>
843.671705501
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
106.65708669894485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.43
> <JCHEM_LOGP>
11.308424042528252
> <ALOGPS_LOGS>
-7.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
253.78970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01124
> <GENERIC_NAME>
PC(16:1(9Z)/24:0)
$$$$