Mrv1652305221922502D
53 52 0 0 0 0 999 V2000
6.7713 6.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6594 -7.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5016 8.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2837 6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5749 7.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0057 -7.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1146 -6.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8414 5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4609 -5.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6041 5.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5699 -5.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 5.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9161 -4.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0205 5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0251 -3.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6743 5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3713 -3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4803 -2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0907 4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2430 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8534 5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3519 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9623 6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6982 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7250 6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8072 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3788 5.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1534 0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1415 6.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2624 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7952 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6087 1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5579 6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7176 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2104 7.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2116 5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5249 6.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5191 4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3907 5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6280 5.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0639 3.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3926 7.3007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.3012 2.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3492 7.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1922 7.4771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.9743 5.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1728 4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3427 6.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4997 6.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8460 6.9739 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
18 16 1 0 0 0 0
17 19 1 4 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 22 1 0 0 0 0
23 25 1 4 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 2 0 0 0 0
30 28 1 0 0 0 0
29 31 1 4 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
39 36 2 0 0 0 0
40 38 1 0 0 0 0
43 41 1 0 0 0 0
43 42 1 0 0 0 0
44 37 1 0 0 0 0
45 3 1 0 0 0 0
45 4 1 0 0 0 0
45 5 1 0 0 0 0
45 38 1 0 0 0 0
46 44 2 0 0 0 0
39 49 1 4 0 0 0
49 43 1 0 0 0 0
50 41 1 0 0 0 0
50 44 1 0 0 0 0
51 40 1 0 0 0 0
52 42 1 0 0 0 0
53 47 2 0 0 0 0
53 48 1 0 0 0 0
53 51 1 0 0 0 0
53 52 1 0 0 0 0
M CHG 2 45 1 48 -1
M END
> <DATABASE_ID>
MMDBc0033914
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,36,39,43H,6-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3
> <INCHI_KEY>
JDCBGIJVCHLVEY-UHFFFAOYSA-N
> <FORMULA>
C44H82NO7P
> <MOLECULAR_WEIGHT>
768.0981
> <EXACT_MASS>
767.582890495
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
95.08330430904815
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.17
> <JCHEM_LOGP>
9.199080710194918
> <ALOGPS_LOGS>
-7.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
237.95739999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$