Mrv1652303132023252D
57 56 0 0 1 0 999 V2000
23.9217 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2164 -7.4056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5112 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6268 -7.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8059 -7.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2164 -8.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3321 -6.9984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7393 -7.7037 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.9250 -6.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0373 -6.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7425 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4478 -6.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1530 -6.9984 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.7459 -7.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8057 -6.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8582 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0863 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8009 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9445 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6589 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3735 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0880 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8025 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5171 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2316 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9461 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6607 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3751 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0897 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8043 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5188 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2334 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9479 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6624 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3769 -7.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0915 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0915 -6.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7841 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4985 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2131 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9276 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6421 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3566 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0712 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7857 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5002 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2148 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9292 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6438 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3583 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0728 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7873 -8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5019 -8.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5019 -9.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9172 -8.1623 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 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 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 5 1 0 0 0 0
38 39 2 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 2 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>
LMDB01194
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27-28,32,34,44H,6-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1
> <INCHI_KEY>
ZQVQZWAPLCJLRX-SCEKUSSYSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
94.58247528037907
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.78
> <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>
1.8550572064424995
> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558192
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.17070000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01194
> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))
$$$$