Mrv0541 02251201522D
58 57 0 0 1 0 999 V2000
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 8.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 7.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
30.4874 7.2256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
28.8374 7.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 6.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 4.7506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.8210 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6460 4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 6 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 2 0 0 0 0
24 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
31 30 1 4 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 4 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
40 39 1 4 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 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
21 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
49 51 2 0 0 0 0
49 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
55 57 1 0 0 0 0
55 58 1 0 0 0 0
M CHG 2 50 -1 55 1
M END
> <DATABASE_ID>
MMDBc0034101
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,46H,6-13,15,17-19,21,23,26-27,29,31-45H2,1-5H3/t46-/m1/s1
> <INCHI_KEY>
YVFBVKJWPMCQQG-YACUFSJGSA-N
> <FORMULA>
C48H88NO8P
> <MOLECULAR_WEIGHT>
838.188
> <EXACT_MASS>
837.624755309
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
103.97384248191663
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.33
> <JCHEM_LOGP>
10.222659072528254
> <ALOGPS_LOGS>
-7.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269899
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
257.1395
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.71e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$