Mrv0541 02231223322D
56 55 0 0 1 0 999 V2000
21.3401 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6649 -3.5862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9898 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0152 -3.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3145 -3.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1381 -4.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6904 -3.1964 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.3007 -2.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0802 -3.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3655 -2.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0407 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7159 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3911 -3.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2527 -4.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4531 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1675 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8821 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5966 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3111 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0257 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7402 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4548 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1693 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8838 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5983 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3129 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0274 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7420 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4564 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1710 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8855 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6000 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6000 -2.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2765 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9911 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7055 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4201 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1347 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5638 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2783 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9928 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7073 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4219 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1363 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8510 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5654 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2800 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9945 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7090 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4235 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4235 -5.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 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 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 5 1 0 0 0 0
34 35 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 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
54 55 1 0 0 0 0
55 6 1 0 0 0 0
55 56 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB15896
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,43H,3-10,15-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-/m1/s1
> <INCHI_KEY>
JTERLNYVBOZRHI-PPBJBQABSA-N
> <FORMULA>
C45H74NO8P
> <MOLECULAR_WEIGHT>
788.0447
> <EXACT_MASS>
787.515204861
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
91.32815879232655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.32
> <JCHEM_LOGP>
11.112091425803424
> <ALOGPS_LOGS>
-7.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136578408
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38
> <JCHEM_REFRACTIVITY>
236.7447000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB15896
> <GENERIC_NAME>
PE(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
$$$$