Mrv1652303132023252D
55 54 0 0 1 0 999 V2000
18.8127 -8.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1075 -9.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4023 -8.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5179 -9.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6972 -9.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1075 -10.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2230 -8.8051 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.6302 -9.5102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.8159 -8.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9282 -8.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6334 -8.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3386 -8.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0438 -8.8051 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.6366 -9.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6964 -7.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7489 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9800 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4089 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1234 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8379 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5524 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2669 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9813 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6958 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4103 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1248 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8393 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5538 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2682 -9.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9827 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9827 -7.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1048 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8193 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5337 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2482 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9627 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6772 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3917 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1061 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8206 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5351 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2495 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9640 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6785 -10.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3930 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3930 -11.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1520 -9.9198 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 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 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 37 1 0 0 0 0
37 38 1 0 0 0 0
38 5 1 0 0 0 0
38 39 2 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 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>
LMDB01184
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
> <INCHI_KEY>
JFNNIQMJYCUZKY-HUESYALOSA-N
> <FORMULA>
C44H88NO8P
> <MOLECULAR_WEIGHT>
790.1452
> <EXACT_MASS>
789.624755309
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.7313520436381
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.93
> <JCHEM_LOGP>
9.89207103919492
> <ALOGPS_LOGS>
-7.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
234.26910000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01184
> <GENERIC_NAME>
PC(22:0/14:0)
$$$$