Mrv1652303132023222D
51 50 0 0 1 0 999 V2000
18.1743 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4691 -8.6916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7639 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8795 -8.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0587 -8.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4691 -9.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5846 -8.2845 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.9918 -8.9897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.1775 -7.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2898 -7.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9949 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7002 -7.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4053 -8.2845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.9982 -8.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0580 -7.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1105 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1995 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9140 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3429 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0574 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7719 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4863 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2008 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9153 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6298 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3443 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3443 -7.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7519 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4664 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1809 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8954 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6098 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3243 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0388 -9.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7533 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4677 -9.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1823 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8967 -9.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6112 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3257 -9.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0401 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7546 -9.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7546 -10.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2386 -9.4287 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 2 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 1 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 5 1 0 0 0 0
30 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 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 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 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
6 49 1 0 0 0 0
2 51 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01113
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h13,15,19-20,38H,6-12,14,16-18,21-37H2,1-5H3/b15-13-,20-19-/t38-/m1/s1
> <INCHI_KEY>
KFGSHFVDCHWRGE-LULHKCDZSA-N
> <FORMULA>
C40H76NO8P
> <MOLECULAR_WEIGHT>
730.0071
> <EXACT_MASS>
729.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
88.14702105664392
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
7.389953065861587
> <ALOGPS_LOGS>
-7.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
218.09830000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01113
> <GENERIC_NAME>
PC(14:1(9Z)/18:1(9Z))
$$$$