Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
18.9796 -8.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2744 -9.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5692 -8.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6848 -9.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8641 -9.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2744 -9.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3900 -8.6872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.7971 -9.3924 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.9829 -7.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0951 -8.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8003 -8.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5055 -8.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2107 -8.6872 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8035 -9.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8633 -7.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9158 -9.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1469 -9.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5759 -9.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0049 -9.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7193 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4338 -8.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1483 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8627 -8.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5773 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2917 -8.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0062 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7207 -8.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4351 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1496 -8.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1496 -7.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5573 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7007 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4152 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1297 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8441 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5586 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2731 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9875 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7020 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4165 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1310 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8455 -9.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5599 -10.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5599 -11.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0341 -9.5760 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
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 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 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 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>
LMDB01137
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h21,26,46H,6-20,22-25,27-45H2,1-5H3/b26-21-/t46-/m1/s1
> <INCHI_KEY>
VKFMYKGEBZVPJU-MLLRONJJSA-N
> <FORMULA>
C48H94NO8P
> <MOLECULAR_WEIGHT>
844.2356
> <EXACT_MASS>
843.671705501
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
105.67907029648639
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
11.308424042528252
> <ALOGPS_LOGS>
-7.73
> <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>
253.78970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01137
> <GENERIC_NAME>
PC(18:1(9Z)/22:0)
$$$$