Mrv0541 02251208232D
56 55 0 0 1 0 999 V2000
15.5347 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6782 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1227 -3.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2492 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3926 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5859 -4.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1071 -3.1668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.5197 -3.8813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.6946 -2.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8216 -2.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5361 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2506 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9651 -3.1668 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.5526 -3.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5367 -2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6796 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7504 -4.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6755 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3901 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1045 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8190 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5335 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2480 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9624 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6769 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3913 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1058 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8203 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5832 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2978 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0122 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4412 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1557 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8701 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5846 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2991 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0136 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7281 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4425 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1570 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8715 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8715 -5.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 0 0 0 0
4 1 1 0 0 0 0
3 6 1 6 0 0 0
5 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
3 17 1 1 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 1 1 0 0 0 0
32 18 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 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
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00597
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1
> <INCHI_KEY>
BVCZSMAYNCVQDT-WBVITSLISA-N
> <FORMULA>
C46H94NO7P
> <MOLECULAR_WEIGHT>
804.2148
> <EXACT_MASS>
803.676790879
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
104.46958016742622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.47
> <JCHEM_LOGP>
11.16200396519492
> <ALOGPS_LOGS>
-7.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
243.71650000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00597
> <GENERIC_NAME>
PC(o-18:0/20:0)
$$$$