Mrv1652303302019572D
57 56 0 0 1 0 999 V2000
17.9582 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2530 -10.4988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5478 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6634 -10.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8427 -10.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2530 -11.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3686 -10.0917 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.7757 -10.7969 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.9615 -9.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0737 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7789 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4841 -9.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1893 -10.0917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.7821 -10.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8419 -9.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8945 -10.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -10.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8400 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2690 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6979 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4124 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1269 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5559 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2703 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9848 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6993 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4137 -10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1282 -10.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1282 -9.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2503 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9649 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6793 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3938 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1083 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8227 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5372 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2517 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9662 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6807 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3951 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1096 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8241 -11.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5385 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5385 -12.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1993 -11.1474 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 1 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 6 1 0 0 0 0
55 56 2 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01127
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
> <INCHI_KEY>
ZNSGCWMTNLBFEQ-USYZEHPZSA-N
> <FORMULA>
C46H92NO8P
> <MOLECULAR_WEIGHT>
818.1983
> <EXACT_MASS>
817.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
103.26913385356927
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.14
> <JCHEM_LOGP>
10.78120836919492
> <ALOGPS_LOGS>
-7.71
> <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>
243.47110000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.71e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01127
> <GENERIC_NAME>
PC(18:0/20:0)
$$$$