Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
18.0859 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3807 -9.9488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6755 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7911 -9.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9703 -9.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3807 -10.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4962 -9.5417 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.9034 -10.2468 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.0891 -8.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2014 -9.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9066 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 -9.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3169 -9.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.9098 -10.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9696 -8.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0221 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6822 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3967 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8256 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5401 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2545 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9690 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6835 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3980 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1125 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8269 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5414 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2559 -9.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2559 -8.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6635 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0925 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8069 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5215 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2359 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9504 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6649 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3793 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0938 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8083 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5228 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2373 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9517 -10.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6662 -11.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6662 -12.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1698 -10.4108 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
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 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>
LMDB01144
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h15,17,21,26,46H,6-14,16,18-20,22-25,27-45H2,1-5H3/b17-15-,26-21-/t46-/m1/s1
> <INCHI_KEY>
PEKXFIVBDJUQJI-QGXZLJJESA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
104.60405736705412
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.41
> <JCHEM_LOGP>
10.946502385861589
> <ALOGPS_LOGS>
-7.60
> <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>
254.90630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01144
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/22:0)
$$$$