Mrv0541 02251206082D
56 55 0 0 1 0 999 V2000
-16.4226 7.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7536 8.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0010 7.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3320 8.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5794 8.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9104 8.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1578 8.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4888 8.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7362 8.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6526 7.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2310 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4784 7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8094 7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0568 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3879 7.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 8.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 7.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 8.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 7.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 8.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 9.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 8.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 8.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 8.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1347 7.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 6.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 6.0343 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 6.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 5.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 5.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 3.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 8.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 8.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 7.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 8.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 8.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 6.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 5.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 5.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 3.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 4.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 5.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6573 6.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 7.8206 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
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 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
43 42 1 4 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
46 45 1 4 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
49 48 1 4 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
26 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB026748
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,28,30,43H,3-5,7,9-10,15-16,20-22,24-27,29,31-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
> <INCHI_KEY>
WUBILTFDXIBJBG-VZUYHUTRSA-N
> <FORMULA>
C45H78NO8P
> <MOLECULAR_WEIGHT>
792.0765
> <EXACT_MASS>
791.546504989
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
94.65864249059945
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.93
> <JCHEM_LOGP>
11.835934739136754
> <ALOGPS_LOGS>
-7.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002
> <JCHEM_REFRACTIVITY>
234.51150000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB026748
> <GENERIC_NAME>
PE(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))
$$$$