3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
1.3251 3.2085 -0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.0344 -1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 -3.6483 3.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.5045 2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 1.6782 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 1.8593 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 0.4530 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 2.1061 0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0286 0.3476 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -0.8869 -2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 2.3686 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 1.6720 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 -2.1443 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -2.7005 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -3.2356 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.9916 1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 -1.6028 -2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -1.2597 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -0.9597 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 0.1173 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 1.2986 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.0464 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 0.5401 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -2.6869 2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 1.6080 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 2.5807 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 2.7195 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 0.9893 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 0.4885 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 -0.4518 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 1.2087 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 1.2414 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 0.3036 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9545 -1.7999 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 -0.9445 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -0.8573 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 3.2156 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.8428 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 -1.4028 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 -1.6113 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 -3.2832 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 -3.4078 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -3.9588 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5698 -3.7562 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 2.8381 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -1.3218 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 -2.0102 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -1.6971 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 -0.2026 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -0.5417 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 -0.4787 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 1.6090 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 0.3814 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 2.6406 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 1.3889 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 -3.2800 3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 2 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
4.2 InChI
InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
4.3 InChIKey
BFWYTORDSFIVKP-VAEKSGALSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
4.5 Isomeric SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
