Lyso-PE(20:4(5Z,8Z,11Z,14Z)/0:0)
Mrv1652307071619212D
34 33 0 0 1 0 999 V2000
16.9770 0.6882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
16.2625 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5480 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8335 0.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0238 0.2597 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.2207 0.2753 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.0257 1.0849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.0238 -0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5533 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4098 0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 -0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -1.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4102 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6960 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9819 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2678 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -0.4767 0.0000 C 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
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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 2 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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 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
M CHG 3 1 1 6 -1 7 -1
M END
> <DATABASE_ID>
MMDBc0045137
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)C[O-]P([O-])(=O)OCC[NH3+]
> <INCHI_IDENTIFIER>
InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/q-1/b7-6-,10-9-,13-12-,16-15-
> <INCHI_KEY>
WJXXDMKSLWIWPL-DOFZRALJSA-N
> <FORMULA>
C25H44NO7P
> <MOLECULAR_WEIGHT>
501.601
> <EXACT_MASS>
501.286088339
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
54.95595517752477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2-azaniumylethyl phosphono)oxido]-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <ALOGPS_LOGP>
3.34
> <ALOGPS_LOGS>
-5.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_POLAR_SURFACE_AREA>
132.76000000000002
> <JCHEM_REFRACTIVITY>
150.45400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.16e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2-ammonioethyl phosphonooxido)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$