Mrv1652304202020512D
38 37 0 0 1 0 999 V2000
25.3987 -8.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6935 -8.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.9883 -8.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1038 -8.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2832 -8.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -9.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8091 -8.5349 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.2161 -9.2402 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.4019 -7.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5141 -8.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2193 -8.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9245 -8.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6297 -8.5347 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
30.3349 -8.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2226 -9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0368 -7.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5264 -9.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9940 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4229 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1373 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8517 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5662 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2807 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9951 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7097 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4241 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1385 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8531 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5675 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2819 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9965 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7109 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4253 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1399 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8542 -8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5687 -8.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5687 -7.7046 0.0000 O 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
2 17 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 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 5 1 0 0 0 0
37 38 2 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00936
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,27,30H,5,8,11,14,17-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-/t27-/m1/s1
> <INCHI_KEY>
GOMVPVRDBLLHQC-VEJNOCSESA-N
> <FORMULA>
C28H50NO7P
> <MOLECULAR_WEIGHT>
543.6729
> <EXACT_MASS>
543.332489471
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.244401200377816
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
1.5233305101949206
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655609236411614
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772
> <JCHEM_POLAR_SURFACE_AREA>
105.12
> <JCHEM_REFRACTIVITY>
165.14410000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.91e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00936
> <GENERIC_NAME>
LysoPC(20:4(8Z,11Z,14Z,17Z))
$$$$