Mrv0541 02251200482D
63 62 0 0 1 0 999 V2000
-11.1375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 13.5749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 15.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 11.4315 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 11.8440 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2355 11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 8.5737 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2355 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 14.2894 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
27 26 1 6 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 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
41 40 1 4 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
44 43 1 4 0 0 0
44 45 2 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
49 50 1 0 0 0 0
27 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 0 0 0 0
27 63 1 1 0 0 0
M CHG 2 54 -1 59 1
M END
> <DATABASE_ID>
FDB025710
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,30,32,36,38,50H,6-8,10,12-14,16,18-19,24-29,31,33-35,37,39-49H2,1-5H3/t50-/m1/s1
> <INCHI_KEY>
JNSNGAGZRAXQPY-VCZQVZGSSA-N
> <FORMULA>
C52H92NO8P
> <MOLECULAR_WEIGHT>
890.2625
> <EXACT_MASS>
889.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
108.82403549150929
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.78
> <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>
1.8550572064467632
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
277.77670000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.82e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(tetracos-15-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025710
> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))
$$$$