Mrv1652303132023222D
51 50 0 0 1 0 999 V2000
16.6716 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9664 -9.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2612 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3768 -9.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5560 -9.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9664 -10.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0819 -8.9622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.4891 -9.6673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.6748 -8.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7871 -8.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4923 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1975 -8.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9026 -8.9622 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.4955 -9.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5553 -8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6078 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6969 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4114 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1258 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8403 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5548 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2692 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9837 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6982 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4126 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1271 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8416 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8416 -8.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6783 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1072 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8217 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5362 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9651 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6796 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3940 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1085 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8230 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5374 -10.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2519 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2519 -11.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6082 -9.8804 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 2 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 31 1 0 0 0 0
31 32 1 0 0 0 0
32 5 1 0 0 0 0
32 33 2 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 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 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 6 1 0 0 0 0
49 50 2 0 0 0 0
2 51 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01120
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1
> <INCHI_KEY>
GPWHCUUIQMGELX-VHQDNGOZSA-N
> <FORMULA>
C40H76NO8P
> <MOLECULAR_WEIGHT>
730.0071
> <EXACT_MASS>
729.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
87.94602171879725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
7.389953065861587
> <ALOGPS_LOGS>
-7.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
218.09830000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01120
> <GENERIC_NAME>
PC(16:1(9Z)/16:1(9Z))
$$$$