Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
19.2841 -8.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5789 -9.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8738 -8.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9893 -9.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1686 -9.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5789 -10.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6945 -8.9327 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.1016 -9.6379 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.2874 -8.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3996 -8.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1048 -8.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8100 -8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5152 -8.9327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
23.1080 -9.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1678 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2204 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4516 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1660 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8805 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5950 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3094 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7384 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4528 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1673 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8818 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5962 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3107 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0252 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7397 -9.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4541 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4541 -8.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1473 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8618 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5763 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2908 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0052 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7197 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4342 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1486 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8631 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5776 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2921 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0066 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7210 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4355 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1500 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8644 -10.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8644 -11.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4957 -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 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 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 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>
LMDB01125
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h17,19-21,46H,6-16,18,22-45H2,1-5H3/b19-17-,21-20-/t46-/m1/s1
> <INCHI_KEY>
FVYIRCQXEGIKHY-QYQAGSNQSA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.15217393033964
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(15Z)-tetracos-15-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>
-6.7441593091697225
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
254.90630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01125
> <GENERIC_NAME>
PC(16:1(9Z)/24:1(15Z))
$$$$