Mrv1652303132023262D
59 58 0 0 1 0 999 V2000
21.5824 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8772 -8.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1720 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2875 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4668 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8772 -9.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9927 -8.3434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3999 -9.0486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.5856 -7.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6979 -7.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4030 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1083 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8134 -8.3434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
25.4063 -9.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4661 -7.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5186 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3207 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7497 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4642 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1787 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6076 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3221 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7510 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4655 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1800 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8944 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6089 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3234 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0379 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7524 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7524 -7.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7311 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4455 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1600 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8745 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5890 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3035 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0179 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7324 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1613 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8758 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5903 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3048 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0193 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7337 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4482 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1627 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1627 -10.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7056 -9.4876 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 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 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 5 1 0 0 0 0
38 39 2 0 0 0 0
41 40 1 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 2 0 0 0 0
48 47 1 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 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 1 0 0 0 0
58 57 2 0 0 0 0
6 57 1 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01199
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,28,30,46H,6-7,9,11-13,15,18,21,23,26-27,29,31-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,30-28-/t46-/m1/s1
> <INCHI_KEY>
ZMTZOGYHHRZBEB-VPPPPCJOSA-N
> <FORMULA>
C48H84NO8P
> <MOLECULAR_WEIGHT>
834.1562
> <EXACT_MASS>
833.593455181
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.82695856876813
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(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>
-6.744159316269899
> <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)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01199
> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))
$$$$