Mrv0541 02251201572D
59 58 0 0 0 0 999 V2000
2.0408 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 8.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1565 8.1908 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.3315 9.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5065 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2690 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 9.6197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.5710 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4440 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 10.6658 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
9 8 1 4 0 0 0
9 10 2 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 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 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 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
37 39 1 0 0 0 0
37 40 1 0 0 0 0
28 41 1 0 0 0 0
42 41 1 4 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 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
50 49 1 4 0 0 0
50 51 2 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 58 1 0 0 0 0
58 59 1 0 0 0 0
M CHG 2 32 -1 37 1
M END
> <DATABASE_ID>
MMDBc0034126
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20-23,42,45,49H,6-19,24-41,43-44,46-48H2,1-5H3
> <INCHI_KEY>
ZLQCRABYIDJNLT-UHFFFAOYSA-N
> <FORMULA>
C50H96NO7P
> <MOLECULAR_WEIGHT>
854.2735
> <EXACT_MASS>
853.692440943
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
109.98319639042366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
7.00
> <JCHEM_LOGP>
12.22841435686159
> <ALOGPS_LOGS>
-7.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
264.4468
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$