Mrv1652305221922372D
49 48 0 0 1 0 999 V2000
23.1137 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2993 -6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7283 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3993 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6848 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9703 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2559 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5414 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8269 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1124 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3980 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6835 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9690 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2546 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5401 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1112 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1099 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6013 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9677 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2533 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2533 -2.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3967 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8243 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -5.6349 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.3967 -0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8243 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -5.0309 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.6822 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3638 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -4.2059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9677 -2.5559 0.0000 H 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 2 0 0 0 0
16 14 1 0 0 0 0
15 17 1 4 0 0 0
18 16 2 0 0 0 0
18 19 1 4 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 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 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
33 32 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
37 30 1 0 0 0 0
38 31 1 0 0 0 0
39 3 1 0 0 0 0
39 4 1 0 0 0 0
39 5 1 0 0 0 0
39 32 1 0 0 0 0
40 37 2 0 0 0 0
41 38 2 0 0 0 0
44 34 1 0 0 0 0
44 37 1 0 0 0 0
45 33 1 0 0 0 0
46 35 1 0 0 0 0
36 47 1 1 0 0 0
47 38 1 0 0 0 0
48 42 2 0 0 0 0
48 43 1 0 0 0 0
48 45 1 0 0 0 0
48 46 1 0 0 0 0
36 49 1 1 0 0 0
M CHG 2 39 1 43 -1
M END
> <DATABASE_ID>
MMDBc0033783
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/t36-/m1/s1
> <INCHI_KEY>
WEVWHXAKLAWWAP-PSXMRANNSA-N
> <FORMULA>
C38H72NO8P
> <MOLECULAR_WEIGHT>
701.9539
> <EXACT_MASS>
701.499554797
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
85.58892821268842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadec-9-enoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
4.76
> <JCHEM_LOGP>
6.500815735861586
> <ALOGPS_LOGS>
-7.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
208.89629999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadec-9-enoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$