Mrv1652303132023222D
55 54 0 0 1 0 999 V2000
18.0587 -11.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3535 -11.5511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6481 -11.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7640 -11.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9429 -11.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3535 -12.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4692 -11.1440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8764 -11.8492 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.0621 -10.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1746 -10.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8797 -11.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5850 -10.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2903 -11.1440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.8832 -11.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8251 -10.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9955 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6534 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3681 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0826 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7971 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5118 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2262 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9409 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6554 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3701 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0846 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7992 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5137 -11.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2282 -11.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2282 -10.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6507 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3656 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0803 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7945 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5036 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2125 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9269 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6417 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3566 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7857 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5000 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2147 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9296 -12.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6439 -12.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6439 -13.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9854 -12.1902 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 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 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 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 2 0 0 0 0
53 6 1 0 0 0 0
2 55 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
CDB006405
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/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/h42H,6-41H2,1-5H3/t42-/m1/s1
> <INCHI_KEY>
KNQNJCODLDRFSM-HUESYALOSA-N
> <FORMULA>
C44H88NO8P
> <MOLECULAR_WEIGHT>
790.1452
> <EXACT_MASS>
789.624755309
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.73753457532902
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(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>
234.26910000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006405
> <GENERIC_NAME>
PC(36:0)
$$$$