Mrv0541 02231221592D
55 54 0 0 1 0 999 V2000
17.8698 -9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1646 -10.1354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4595 -9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5750 -10.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7543 -10.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1646 -10.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2802 -9.7283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6873 -10.4334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.8731 -9.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9853 -9.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6905 -9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3957 -9.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1009 -9.7283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.6937 -10.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7535 -8.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8061 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4661 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8951 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6095 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3240 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0385 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7529 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4675 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1819 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8964 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6109 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3254 -10.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0398 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0398 -8.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 -11.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7330 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4475 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1619 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8765 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5909 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3054 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0199 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7343 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4488 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1633 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8778 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5923 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3067 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0212 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7357 -10.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4502 -11.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4502 -12.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9930 -10.7742 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 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 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>
LMDB00497
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(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/C44H80NO8P/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/h9,11,15,17,21,23,27,29,42H,6-8,10,12-14,16,18-20,22,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,23-21-,29-27-/t42-/m1/s1
> <INCHI_KEY>
MGIFJPVLDQAGPZ-ROBDCESFSA-N
> <FORMULA>
C44H80NO8P
> <MOLECULAR_WEIGHT>
782.0817
> <EXACT_MASS>
781.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
93.52375861973118
> <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-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.76
> <JCHEM_LOGP>
8.444384412528256
> <ALOGPS_LOGS>
-7.43
> <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>
238.7355000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00497
> <GENERIC_NAME>
PC(18:0/18:4(6Z,9Z,12Z,15Z))
$$$$