Mrv0541 02251202572D
63 62 0 0 1 0 999 V2000
6.4260 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9447 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7596 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2782 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0932 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6118 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4268 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9454 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7603 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2789 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0939 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4275 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9461 -2.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7610 -2.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2796 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0946 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6132 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4282 -3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9468 -4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2803 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0953 -4.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6139 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3176 -5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9475 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7624 -5.6081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.0588 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8738 -4.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1701 -3.9399 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.4002 -3.6436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.9400 -4.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4664 -3.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2814 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5778 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3927 -2.1434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.5210 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2644 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2077 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2811 -6.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0960 -6.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3924 -5.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6146 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4296 -6.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9482 -7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7632 -7.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2818 -7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0967 -7.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3931 -6.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2080 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5044 -5.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9858 -5.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2821 -4.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7635 -3.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9485 -4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4299 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6150 -3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3186 -4.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5037 -4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2073 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7259 -5.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4933 -4.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 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
37 39 1 0 0 0 0
37 40 1 0 0 0 0
28 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 4 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
53 52 1 4 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
59 58 1 4 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
28 63 1 1 0 0 0
M CHG 2 32 -1 37 1
M END
> <DATABASE_ID>
FDB025997
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,31,33,37,39,50H,6-8,10,12-14,16,18-19,24-30,32,34-36,38,40-49H2,1-5H3/t50-/m1/s1
> <INCHI_KEY>
UWGJBJSESDWFDX-VCZQVZGSSA-N
> <FORMULA>
C52H92NO8P
> <MOLECULAR_WEIGHT>
890.2625
> <EXACT_MASS>
889.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
109.96380942143014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14,17-pentaenoyloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.79
> <JCHEM_LOGP>
11.277090419194918
> <ALOGPS_LOGS>
-7.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
277.77669999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.81e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14,17-pentaenoyloxy)-3-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025997
> <GENERIC_NAME>
PC(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
$$$$