Mrv0541 02251208002D
55 54 0 0 0 0 999 V2000
3.2208 -5.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -4.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 -4.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9907 -5.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3185 -6.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -6.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4659 -6.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2855 -7.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7772 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4494 -5.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7607 -5.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0885 -5.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9080 -5.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3998 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2193 -5.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5472 -6.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3667 -6.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6945 -6.9886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.4516 -6.6608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
13.9375 -7.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0224 -7.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5306 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8584 -9.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3667 -9.8276 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
13.7043 -9.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0291 -10.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8750 -10.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7111 -4.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5306 -4.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8584 -5.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0224 -4.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8419 -4.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3336 -3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1532 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6449 -3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4645 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9562 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7758 -2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2675 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0871 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4149 -2.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2344 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7262 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5457 -2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0374 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8570 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3487 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1683 -1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6600 -0.4589 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
17 16 1 4 0 0 0
17 18 2 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 1 0 0 0 0
24 26 2 0 0 0 0
24 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
30 32 1 0 0 0 0
30 33 1 0 0 0 0
21 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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
43 42 1 4 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
46 45 1 4 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
49 48 1 4 0 0 0
49 50 2 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
M CHG 2 25 -1 30 1
M END
> <DATABASE_ID>
MMDBc0034152
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,38,41,45H,6-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3
> <INCHI_KEY>
LIRPHCPLRLOMHJ-UHFFFAOYSA-N
> <FORMULA>
C46H86NO7P
> <MOLECULAR_WEIGHT>
796.1513
> <EXACT_MASS>
795.614190623
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
99.53759555421234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(icosa-8,11,14-trienoyloxy)-3-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.43
> <JCHEM_LOGP>
10.08821804019492
> <ALOGPS_LOGS>
-7.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
247.1594
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(icosa-8,11,14-trienoyloxy)-3-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$