Mrv0541 02251200432D
58 57 0 0 1 0 999 V2000
-16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 7.8592 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
-7.8375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 1.4289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 2.1434 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
6 5 1 4 0 0 0
6 7 2 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
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 4 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 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 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 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
29 31 2 0 0 0 0
29 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
26 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 4 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
48 47 1 4 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
51 50 1 4 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
54 53 1 4 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
26 58 1 6 0 0 0
M END
> <DATABASE_ID>
FDB026821
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,33,35,45H,3-5,7,9-10,15-16,21,23,25,30-32,34,36-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1
> <INCHI_KEY>
WDDXSKJLCWQKGN-WBVITSLISA-N
> <FORMULA>
C47H76NO8P
> <MOLECULAR_WEIGHT>
814.082
> <EXACT_MASS>
813.530854925
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
95.05708503182194
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.29
> <JCHEM_LOGP>
11.639307099136756
> <ALOGPS_LOGS>
-7.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136539155
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002
> <JCHEM_REFRACTIVITY>
247.06330000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.52e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB026821
> <GENERIC_NAME>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
$$$$