Mrv1652303302019562D
55 54 0 0 1 0 999 V2000
17.7815 -12.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0762 -12.6497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3711 -12.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -12.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6659 -12.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0762 -13.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1918 -12.2426 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.5990 -12.9478 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.7847 -11.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8969 -11.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6021 -12.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3073 -11.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0125 -12.2426 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.6053 -12.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6651 -11.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7177 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8067 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5212 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2357 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9501 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6646 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3791 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0936 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8080 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5225 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2370 -12.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9514 -12.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9514 -11.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3591 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0735 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7881 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5025 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2170 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9315 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6459 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3604 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0749 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7894 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5039 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2184 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9328 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6473 -13.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3618 -13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3618 -14.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9242 -13.1707 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 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 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>
LMDB01116
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
> <INCHI_KEY>
HVPURDWMANOTFO-HUESYALOSA-N
> <FORMULA>
C44H88NO8P
> <MOLECULAR_WEIGHT>
790.1452
> <EXACT_MASS>
789.624755309
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.78154754489255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.92
> <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>
2.16e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01116
> <GENERIC_NAME>
PC(16:0/20:0)
$$$$