Mrv1652305221922432D
61 60 0 0 1 0 999 V2000
18.2960 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7118 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5815 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7118 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8670 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1525 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4381 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2829 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7236 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
14.0091 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
13.2947 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
12.5802 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
11.8657 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0078 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 4.2868 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
7.5789 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 8.1908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.7092 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 7.5868 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.9948 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 6.7618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 5.1118 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 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
19 21 1 4 0 0 0
22 20 2 0 0 0 0
22 23 1 4 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 21 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
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
43 41 1 0 0 0 0
45 44 1 0 0 0 0
48 46 1 0 0 0 0
48 47 1 0 0 0 0
49 42 1 0 0 0 0
50 43 1 0 0 0 0
51 3 1 0 0 0 0
51 4 1 0 0 0 0
51 5 1 0 0 0 0
51 44 1 0 0 0 0
52 49 2 0 0 0 0
53 50 2 0 0 0 0
56 46 1 0 0 0 0
56 49 1 0 0 0 0
57 45 1 0 0 0 0
58 47 1 0 0 0 0
48 59 1 1 0 0 0
59 50 1 0 0 0 0
60 54 2 0 0 0 0
60 55 1 0 0 0 0
60 57 1 0 0 0 0
60 58 1 0 0 0 0
48 61 1 1 0 0 0
M CHG 2 51 1 55 -1
M END
> <DATABASE_ID>
MMDBc0033846
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19-20,22,48H,6-16,18,21,23-47H2,1-5H3/t48-/m1/s1
> <INCHI_KEY>
PRNSLAVQZUIWHD-QSCHNALKSA-N
> <FORMULA>
C50H96NO8P
> <MOLECULAR_WEIGHT>
870.2729
> <EXACT_MASS>
869.687355565
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
109.98328887268966
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-11-enoyloxy)-2-(tetracos-15-enoyloxy)propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.60
> <JCHEM_LOGP>
11.835639715861586
> <ALOGPS_LOGS>
-7.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
264.10830000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-11-enoyloxy)-2-(tetracos-15-enoyloxy)propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
$$$$