Mrv0541 02231222162D
53 52 0 0 1 0 999 V2000
18.4591 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7539 -8.8783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0487 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1643 -8.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3436 -8.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7539 -9.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8695 -8.4712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2766 -9.1763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.4624 -7.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5746 -8.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2798 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9850 -8.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6902 -8.4712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.2830 -9.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3428 -7.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3953 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4844 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1988 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9133 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6278 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3422 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0568 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7712 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4857 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2002 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9146 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6291 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6291 -7.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7512 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4657 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8946 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6092 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3236 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0381 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7526 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4670 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1815 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8960 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6104 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3250 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0394 -10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0394 -10.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6314 -9.4581 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 1 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
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 2 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 6 1 0 0 0 0
51 52 2 0 0 0 0
2 53 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00511
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,19-20,40H,6-12,14,16-18,21-39H2,1-5H3/b15-13-,20-19-/t40-/m1/s1
> <INCHI_KEY>
FMLFVZOURBVUJL-LYJZGNKWSA-N
> <FORMULA>
C42H80NO8P
> <MOLECULAR_WEIGHT>
758.0603
> <EXACT_MASS>
757.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
92.40285827627946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.46
> <JCHEM_LOGP>
8.279090395861585
> <ALOGPS_LOGS>
-7.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
227.30030000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00511
> <GENERIC_NAME>
PC(20:1(11Z)/14:1(9Z))
$$$$