Mrv1652303132023252D
57 56 0 0 1 0 999 V2000
25.0887 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3834 -7.6505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6783 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7938 -7.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9731 -7.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3834 -8.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4990 -7.2434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.9062 -7.9486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.0919 -6.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2042 -6.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9093 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6145 -6.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3197 -7.2434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
28.9125 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9723 -6.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0249 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6835 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3980 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1125 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8270 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5414 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2560 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9704 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6849 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3994 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1138 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8283 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5428 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2573 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9718 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6862 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4007 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1152 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8296 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5441 -7.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2586 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2586 -6.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5229 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2373 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9518 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6663 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3807 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0953 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8097 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5242 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2387 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9532 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6676 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3821 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0966 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8111 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5256 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2400 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9545 -8.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6690 -8.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6690 -9.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1136 -8.3483 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 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 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 5 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 2 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 2 0 0 0 0
6 55 1 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01178
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,44H,6-7,9,11-13,18-19,23,27-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1
> <INCHI_KEY>
CEJUIQBITPKHHY-OWEZASBCSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.42174614505184
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
8.609678429194922
> <ALOGPS_LOGS>
-7.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.17070000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.11e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01178
> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))
$$$$