Mrv1652303132023242D
59 58 0 0 1 0 999 V2000
18.5181 -10.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -10.9014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1077 -10.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2232 -10.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4025 -10.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8128 -11.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9284 -10.4943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3356 -11.1995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.5213 -9.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6336 -10.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3387 -10.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0439 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7491 -10.4943 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.3419 -11.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4017 -9.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4543 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5433 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9722 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6867 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4012 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1157 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8302 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5446 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2591 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9736 -10.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6880 -9.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0957 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2391 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9536 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6680 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3825 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0970 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8115 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5260 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2404 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9549 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6694 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3838 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0983 -12.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0983 -12.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6019 -11.3635 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 2 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 2 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>
LMDB01163
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <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/h9,11,15,17,20-23,27,29,33,35,46H,6-8,10,12-14,16,18-19,24-26,28,30-32,34,36-45H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1
> <INCHI_KEY>
PQDQSVDTILKDMN-DBQSUDOFSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.96379769902924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.14
> <JCHEM_LOGP>
9.498815759194922
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680169
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01163
> <GENERIC_NAME>
PC(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))
$$$$