PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
Mrv1652309151723572D
57 56 0 0 1 0 999 V2000
29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2545 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5404 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8263 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0013 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2872 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5731 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7481 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0340 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3198 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0666 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3525 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6384 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9243 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1030 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3889 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6748 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8498 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1357 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4215 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5965 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8824 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1683 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3434 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6292 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9151 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2010 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4869 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7727 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 16 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
7 9 2 0 0 0 0
7 10 1 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
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 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
31 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
35 36 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 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 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 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15900
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,30-33,44,47H,4-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-
> <INCHI_KEY>
MPTMTOMJDUSOGW-UUYLMBBPSA-N
> <FORMULA>
C46H76NO8P
> <MOLECULAR_WEIGHT>
802.087
> <EXACT_MASS>
801.530855409
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
94.50437422889709
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid
> <ALOGPS_LOGP>
8.36
> <JCHEM_LOGP>
11.33577357410723
> <ALOGPS_LOGS>
-7.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131735546
> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881
> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999
> <JCHEM_REFRACTIVITY>
241.51930000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB15900
> <GENERIC_NAME>
PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
$$$$