Mrv0541 02251201372D
53 52 0 0 0 0 999 V2000
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8578 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8578 10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 2.2243 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.3171 2.2243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.1421 1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9671 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 0.7954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.9026 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0296 0.0809 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
15 14 1 4 0 0 0
15 16 2 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 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 4 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
29 28 1 4 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
32 31 1 4 0 0 0
32 33 2 0 0 0 0
33 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
18 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
44 46 2 0 0 0 0
44 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
50 52 1 0 0 0 0
50 53 1 0 0 0 0
M CHG 2 45 -1 50 1
M END
> <DATABASE_ID>
MMDBc0034018
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3
> <INCHI_KEY>
CMAADAYMDIZIOR-UHFFFAOYSA-N
> <FORMULA>
C44H82NO7P
> <MOLECULAR_WEIGHT>
768.0981
> <EXACT_MASS>
767.582890495
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
95.60780891626234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(hexadec-1-en-1-yloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.18
> <JCHEM_LOGP>
9.199080710194918
> <ALOGPS_LOGS>
-7.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927944
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
237.95739999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(hexadec-1-en-1-yloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$