PC(14:0/18:2(9Z,12Z))
Mrv1652303132023222D
51 50 0 0 0 0 999 V2000
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 0.7719 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.0574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.7720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2007 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9392 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6533 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3674 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7957 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7616 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3007 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0148 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7289 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4431 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1572 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8713 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
7 9 1 1 0 0 0
6 1 1 0 0 0 0
2 8 1 0 0 0 0
7 10 1 6 0 0 0
1 18 1 0 0 0 0
10 33 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
11 3 1 0 0 0 0
18 19 2 0 0 0 0
18 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 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 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 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 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 2 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
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
LMDB01108
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <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/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1
> <INCHI_KEY>
IWXJKHSPEQSQMD-GMGFYYQASA-N
> <FORMULA>
C40H76NO8P
> <MOLECULAR_WEIGHT>
730.0071
> <EXACT_MASS>
729.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
88.39619986040226
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.13
> <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>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
218.09830000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01108
> <GENERIC_NAME>
PC(14:0/18:2(9Z,12Z))
$$$$