Mrv1652305221922412D
53 52 0 0 1 0 999 V2000
-13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 7.9993 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
-13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 7.1743 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
9.7223 6.7618 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
9.7223 5.9368 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
9.0078 5.5243 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
9.0078 4.6993 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
8.2934 4.2868 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
7.5789 4.6993 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
-7.4250 4.2868 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
-6.7105 4.6993 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 2 0 0 0 0
19 17 2 0 0 0 0
18 20 1 4 0 0 0
21 20 1 0 0 0 0
19 22 1 4 0 0 0
23 21 1 0 0 0 0
24 23 1 0 0 0 0
25 22 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
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
37 36 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 3 1 0 0 0 0
43 4 1 0 0 0 0
43 5 1 0 0 0 0
43 36 1 0 0 0 0
44 41 2 0 0 0 0
45 42 2 0 0 0 0
48 38 1 0 0 0 0
48 41 1 0 0 0 0
49 37 1 0 0 0 0
50 39 1 0 0 0 0
40 51 1 1 0 0 0
51 42 1 0 0 0 0
52 46 2 0 0 0 0
52 47 1 0 0 0 0
52 49 1 0 0 0 0
52 50 1 0 0 0 0
40 53 1 1 0 0 0
M CHG 2 43 1 47 -1
M END
> <DATABASE_ID>
MMDBc0033828
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/t40-/m1/s1
> <INCHI_KEY>
FDBAKEKHEMZAPT-RRHRGVEJSA-N
> <FORMULA>
C42H80NO8P
> <MOLECULAR_WEIGHT>
758.0603
> <EXACT_MASS>
757.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
93.92700196728916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.44
> <JCHEM_LOGP>
8.279090395861585
> <ALOGPS_LOGS>
-7.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
227.30029999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$