Mrv1652305221922362D
55 54 0 0 1 0 999 V2000
8.2637 -12.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2637 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9782 -10.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9782 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -9.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9782 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2637 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8348 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 -9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -9.9217 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0244 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -8.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -9.3177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3099 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 -8.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -8.4927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 2 0 0 0 0
21 22 1 4 0 0 0
23 22 1 0 0 0 0
24 19 1 0 0 0 0
25 23 2 0 0 0 0
26 24 1 0 0 0 0
25 27 1 4 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
39 38 1 0 0 0 0
42 40 1 0 0 0 0
42 41 1 0 0 0 0
43 36 1 0 0 0 0
44 37 1 0 0 0 0
45 3 1 0 0 0 0
45 4 1 0 0 0 0
45 5 1 0 0 0 0
45 38 1 0 0 0 0
46 43 2 0 0 0 0
47 44 2 0 0 0 0
50 40 1 0 0 0 0
50 43 1 0 0 0 0
51 39 1 0 0 0 0
52 41 1 0 0 0 0
42 53 1 6 0 0 0
53 44 1 0 0 0 0
54 48 2 0 0 0 0
54 49 1 0 0 0 0
54 51 1 0 0 0 0
54 52 1 0 0 0 0
42 55 1 6 0 0 0
M CHG 2 45 1 49 -1
M END
> <DATABASE_ID>
FDB025172
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/t42-/m1/s1
> <INCHI_KEY>
SRIGHEHXEGELQJ-HUESYALOSA-N
> <FORMULA>
C44H82NO8P
> <MOLECULAR_WEIGHT>
784.0975
> <EXACT_MASS>
783.577805117
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.83347439574379
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.76
> <JCHEM_LOGP>
8.806306069194918
> <ALOGPS_LOGS>
-7.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
237.6189
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025172
> <GENERIC_NAME>
PC(16:0/20:3(8Z,11Z,14Z))
$$$$