Mrv1652303132023242D
59 58 0 0 1 0 999 V2000
19.0975 -10.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3923 -11.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6871 -10.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8027 -11.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9819 -11.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3923 -12.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5078 -10.9560 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.9150 -11.6611 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.1007 -10.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2130 -10.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9182 -10.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6234 -10.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3285 -10.9560 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.9214 -11.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9812 -10.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0337 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2648 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9793 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6938 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4083 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1227 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8372 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5517 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2661 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9806 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6951 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4096 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1241 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8385 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5530 -11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2675 -10.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2675 -10.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8172 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9606 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6751 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3896 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1041 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8186 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5330 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2475 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9620 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6765 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3909 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1055 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8199 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5344 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2489 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9633 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6778 -12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6778 -13.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3385 -11.9724 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 1 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 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 1 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 1 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>
LMDB01162
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/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/h20-23,46H,6-19,24-45H2,1-5H3/b22-20-,23-21-/t46-/m1/s1
> <INCHI_KEY>
AEUCYCQYAUFAKH-DITNKEBASA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.00247656091474
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(11Z)-icos-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.37
> <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>
2.36e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(11Z)-icos-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01162
> <GENERIC_NAME>
PC(20:1(11Z)/20:1(11Z))
$$$$