Mrv1652303132023232D
55 54 0 0 1 0 999 V2000
22.0734 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3682 -9.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6630 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7786 -9.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9579 -9.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3682 -10.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4837 -8.9622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.8909 -9.6673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.0766 -8.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1889 -8.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8941 -8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5993 -8.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3045 -8.9622 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
25.8973 -9.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9571 -8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0096 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5262 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2407 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6697 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3842 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0986 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8131 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5276 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2420 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9565 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6710 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3855 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1000 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8145 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5289 -9.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2434 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2434 -8.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5076 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2221 -10.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9366 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6510 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3655 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0800 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7945 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5090 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2234 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9379 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6524 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3668 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0814 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7958 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5103 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2248 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9393 -10.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6537 -10.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6537 -11.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5011 -10.0081 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 2 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 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
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 2 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 2 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 2 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 2 0 0 0 0
6 53 1 0 0 0 0
2 55 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01142
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\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/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,27,29,42H,6-8,10,12-13,18-19,24-26,28,30-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1
> <INCHI_KEY>
AHAUBJRIXRHFSJ-LTUZQPMLSA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
90.69216918398513
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.37
> <JCHEM_LOGP>
7.7205410991949215
> <ALOGPS_LOGS>
-7.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391408
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.9687000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.33e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01142
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
$$$$