Mrv1652303132023222D
55 54 0 0 1 0 999 V2000
18.0577 -8.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3525 -9.3700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6472 -8.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7630 -9.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9421 -9.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3525 -10.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4683 -8.9629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8754 -9.6680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.0611 -8.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1734 -8.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8787 -8.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5839 -8.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2892 -8.9629 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.8819 -9.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9418 -8.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9943 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6532 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3676 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0822 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7968 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2259 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9403 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6549 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3694 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0839 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7984 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5130 -9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2275 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2275 -8.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4909 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9200 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0637 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4927 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2073 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6363 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3508 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0653 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7798 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4944 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2088 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9235 -10.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6379 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6379 -11.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0827 -9.7927 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 2 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 1 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 5 1 0 0 0 0
30 31 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 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 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 6 1 0 0 0 0
53 54 2 0 0 0 0
2 55 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01115
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1
> <INCHI_KEY>
QXPGEDBVJUZDLW-WKOATJLPSA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
91.29498863032873
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.36
> <JCHEM_LOGP>
7.7205410991949215
> <ALOGPS_LOGS>
-7.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.96870000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01115
> <GENERIC_NAME>
PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
$$$$