Mrv0541 02251208002D
51 50 0 0 0 0 999 V2000
-7.3874 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6730 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 6.0474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 6.0474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.4414 6.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 6.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 8.5224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
9.4579 7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 8.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 7.2849 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
7 6 1 4 0 0 0
7 8 2 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
42 43 1 0 0 0 0
44 43 1 4 0 0 0
44 45 2 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
M CHG 2 25 -1 30 1
M END
> <DATABASE_ID>
MMDBc0034158
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCC=CCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,34,37,41H,6-15,20-33,35-36,38-40H2,1-5H3
> <INCHI_KEY>
MKSPXEKLAWXUQB-UHFFFAOYSA-N
> <FORMULA>
C42H80NO7P
> <MOLECULAR_WEIGHT>
742.0609
> <EXACT_MASS>
741.567240431
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
93.66386783639821
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(hexadec-9-enoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.83
> <JCHEM_LOGP>
8.671865036861588
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
227.63879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(hexadec-9-enoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$