Mrv1652303132023252D
59 58 0 0 1 0 999 V2000
21.0913 -9.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3861 -9.8899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6809 -9.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7964 -9.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9757 -9.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3861 -10.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5016 -9.4827 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.9088 -10.1879 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0945 -8.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2068 -9.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9119 -9.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6172 -9.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3223 -9.4827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.9152 -10.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9750 -8.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0275 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8296 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5441 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9731 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6876 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4020 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1165 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8310 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5454 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2599 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9744 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6889 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4034 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1179 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8323 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5468 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2613 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2613 -8.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5255 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2400 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9544 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6689 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3834 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0979 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5268 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2413 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9558 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6702 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3847 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0992 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8137 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5282 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2427 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9571 -10.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6716 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6716 -11.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2734 -10.3421 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 2 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 5 1 0 0 0 0
36 37 2 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 6 1 0 0 0 0
57 58 2 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01175
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,46H,6-13,18-19,24-25,30-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t46-/m1/s1
> <INCHI_KEY>
UCQTXWKYRXXLSS-BLDRONNASA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.48298306420818
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.08
> <JCHEM_LOGP>
9.498815759194922
> <ALOGPS_LOGS>
-7.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309216802
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.98e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01175
> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
$$$$