Mrv1652303132023242D
57 56 0 0 1 0 999 V2000
21.5824 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8772 -10.6559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1720 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2875 -10.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4668 -10.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8772 -11.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9927 -10.2488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3999 -10.9540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.5856 -9.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6979 -9.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4030 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1083 -9.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8134 -10.2488 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
25.4063 -10.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4661 -9.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5186 -10.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 -10.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 -10.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -10.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 -10.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 -10.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7495 -10.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4641 -10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1785 -10.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 -10.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6075 -10.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3221 -10.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0364 -10.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7510 -10.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4654 -10.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1800 -10.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8943 -10.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6089 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3233 -10.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0379 -10.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7522 -10.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7520 -9.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7311 -11.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4455 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1600 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8745 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5890 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3035 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0179 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7324 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1613 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8758 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5903 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3048 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0193 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7337 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4482 -11.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1627 -11.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1627 -12.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8529 -11.2947 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 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 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 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 2 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 2 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>
LMDB01164
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
> <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/h9,11,14-17,20-22,24,29,31,44H,6-8,10,12-13,18-19,23,25-28,30,32-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,31-29-/t44-/m1/s1
> <INCHI_KEY>
DMULDNPMYQMFAE-YCAHXJLUSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.41981426918747
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.71
> <JCHEM_LOGP>
8.609678429194922
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.1707000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01164
> <GENERIC_NAME>
PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))
$$$$