Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
24.2243 -10.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5191 -10.8720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8139 -10.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9295 -10.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1088 -10.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5191 -11.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6347 -10.4649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.0418 -11.1700 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.2275 -9.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3398 -10.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0450 -10.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7502 -10.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4554 -10.4649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
28.0482 -11.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1080 -9.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1605 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2482 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6771 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3916 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1061 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8206 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5351 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2496 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9640 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6785 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3930 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1074 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8220 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5364 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2509 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9654 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6798 -10.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3943 -10.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3943 -9.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5151 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2296 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9441 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6585 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3730 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0875 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8019 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5164 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2309 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9454 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6599 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3744 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0888 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8033 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5178 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2323 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9468 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6612 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3757 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0902 -11.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8046 -12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8046 -12.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5931 -11.4519 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
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 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 6 1 0 0 0 0
57 58 2 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01145
> <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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,46H,6-13,18-19,23,27-28,30,32-45H2,1-5H3/b16-14-,17-15-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1
> <INCHI_KEY>
PNFUIOJRSUFFPH-VYFLHTJVSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.38619389187957
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.08
> <JCHEM_LOGP>
9.498815759194922
> <ALOGPS_LOGS>
-7.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.98e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01145
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
$$$$