3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
2.4723 -2.3977 2.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 2.3592 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 1.4582 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 1.1453 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -0.0366 -3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 2.0552 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -1.0058 -3.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 3.2386 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 -2.1996 -4.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 3.2141 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 2.0783 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -0.7144 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 -1.5634 2.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0712 -0.3895 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -1.4356 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 0.4270 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.6732 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 0.9174 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -2.4727 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.7355 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 -2.1575 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -3.0452 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 1.5871 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 0.7782 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 1.7180 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 -0.5898 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 0.3417 -3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0550 2.4347 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 1.4866 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -1.3730 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -0.4663 -4.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 4.1429 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -2.8532 -4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -2.7856 -3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 -1.8739 -5.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 4.1326 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -0.3726 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 -1.3391 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 2.4328 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 1.2335 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 -0.9316 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -0.7824 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -0.1914 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -1.0705 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 -1.6372 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 0.2150 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 2.4318 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 1.6164 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 0.7144 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -3.4275 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -3.4493 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -1.1864 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -4.0066 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -1.8188 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 2.8017 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid
4.2 InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
4.3 InChIKey
KATOYYZUTNAWSA-OIZRIKEUSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
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)
