Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
18.9810 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2758 -8.5056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5705 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6863 -8.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8654 -8.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2758 -9.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3915 -8.0985 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.7986 -8.8038 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.9844 -7.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0967 -7.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8019 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5072 -7.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2124 -8.0985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8052 -8.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8651 -7.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9176 -8.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -8.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 -8.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1474 -8.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8619 -8.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5765 -8.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2910 -8.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0056 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4346 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1491 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8636 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5782 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2927 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0072 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7218 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4362 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1508 -8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1508 -7.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5579 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2724 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9870 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7014 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4160 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1305 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8450 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5595 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2741 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9885 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7031 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4176 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1321 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8468 -9.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5612 -9.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5612 -10.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9766 -9.0267 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 2 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
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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>
LMDB01134
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <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/h8,10,14,16-17,19-20,22,24-25,29,31,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-/t46-/m1/s1
> <INCHI_KEY>
FYVNIFOYDIIODX-KNKJIUSSSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
98.3207829875148
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.09
> <JCHEM_LOGP>
9.498815759194922
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
259.37270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.97e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01134
> <GENERIC_NAME>
PC(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))
$$$$