Mrv1652303132023252D
59 58 0 0 1 0 999 V2000
22.8100 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1048 -7.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3996 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5152 -7.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6945 -7.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1048 -8.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2204 -7.0863 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.6275 -7.7915 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.8132 -6.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9255 -6.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6307 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3359 -6.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0411 -7.0863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
26.6339 -7.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6937 -6.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7462 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8339 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5484 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2628 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9773 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6918 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4063 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1208 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8353 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5497 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2642 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9787 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6931 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4077 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1221 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8366 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5511 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2655 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9800 -7.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9800 -6.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2442 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9587 -8.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6732 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3876 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1021 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8166 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5311 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2456 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9601 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6745 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3890 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1035 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8180 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5325 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2469 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9614 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6759 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3903 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3903 -9.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9038 -8.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 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
13 15 1 0 0 0 0
13 16 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 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 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
31 32 1 0 0 0 0
32 33 1 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 5 1 0 0 0 0
38 39 2 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 1 0 0 0 0
58 57 2 0 0 0 0
6 57 1 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01191
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,46H,6-13,15,17-19,21,23-45H2,1-5H3/b16-14-,22-20-/t46-/m1/s1
> <INCHI_KEY>
LAXKISCJOCARCS-SZAAGBBJSA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.32487215563921
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.38
> <JCHEM_LOGP>
10.946502385861589
> <ALOGPS_LOGS>
-7.58
> <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>
111.19
> <JCHEM_REFRACTIVITY>
254.90630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01191
> <GENERIC_NAME>
PC(22:2(13Z,16Z)/18:0)
$$$$