Mrv1652303132023252D
57 56 0 0 1 0 999 V2000
23.3699 -7.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6646 -8.1122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.9595 -7.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0750 -8.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2543 -8.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6646 -8.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7802 -7.7051 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.1874 -8.4102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.3731 -6.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4853 -7.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1905 -7.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8957 -7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6009 -7.7051 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.1937 -8.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2535 -6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3061 -8.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 -8.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6791 -7.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3937 -8.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1081 -7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8227 -8.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5370 -7.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2516 -7.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9660 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6806 -7.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3950 -7.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1095 -8.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8239 -7.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5385 -7.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2528 -8.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9674 -7.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6818 -7.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3964 -8.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1108 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8254 -8.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5397 -7.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5395 -6.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8041 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5185 -9.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2330 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9475 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6619 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3765 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0909 -9.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8054 -8.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5199 -9.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2343 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9488 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6633 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3778 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0923 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8068 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5212 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2357 -8.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9502 -9.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9502 -10.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3654 -8.7215 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 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 5 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 1 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 2 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 2 0 0 0 0
6 55 1 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB01176
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,30,32,44H,6-13,18-19,23,27-29,31,33-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1
> <INCHI_KEY>
PLZBTDKJYHXIEW-DZUXOTHRSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.46103749650422
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.73
> <JCHEM_LOGP>
8.609678429194922
> <ALOGPS_LOGS>
-7.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.17070000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.11e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01176
> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))
$$$$