Mrv1652303132023242D
57 56 0 0 1 0 999 V2000
18.6359 -9.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9307 -9.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2255 -9.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3411 -9.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5204 -9.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9307 -10.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0463 -9.3256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.4534 -10.0308 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.6391 -8.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7514 -8.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4566 -9.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1618 -8.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8670 -9.3256 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.4598 -10.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5196 -8.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5721 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0888 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6612 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3756 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0901 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8046 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5191 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2336 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9480 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6625 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3770 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0914 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8059 -9.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8059 -8.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 -10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2135 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6425 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3570 -10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0715 -10.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7859 -10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5004 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2149 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9294 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6439 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0728 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7873 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5018 -10.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2162 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2162 -11.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8180 -10.3715 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 1 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 2 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>
LMDB01169
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
> <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/h9,11,15,17,20-22,24-26,30,32,44H,6-8,10,12-14,16,18-19,23,27-29,31,33-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1
> <INCHI_KEY>
SHGIXNQCFPEBAW-XVVPJXMMSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
96.30938204973643
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.74
> <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>
3.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01169
> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))
$$$$