3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-4.1375 -0.3299 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 0.7808 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 2.3396 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 2.2422 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 2.3767 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 2.1622 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 2.4999 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 2.0313 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 2.4994 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 0.7886 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 1.6470 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 0.5126 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -0.7885 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7444 -1.6573 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 -1.4367 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -2.0714 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 -1.4698 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -2.0844 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 -2.4890 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 -2.1183 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -2.7771 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -2.6580 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 1.4910 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 3.2473 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 3.1138 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 1.3565 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 1.4670 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 3.2240 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 1.3105 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 3.0639 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 1.7099 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 3.4484 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 2.0110 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 2.8992 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 3.2851 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 1.8042 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 0.4327 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 0.7202 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -1.0274 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 -2.5830 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -0.3745 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -1.8911 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2556 -1.1442 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -2.5380 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0767 -0.9037 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -0.7321 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 -2.5549 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 -3.0107 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 -2.3026 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 -1.0370 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -3.5283 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -3.7359 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 -2.4774 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 -2.1661 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid
4.2 InChI
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-
4.3 InChIKey
HQPCSDADVLFHHO-LTKCOYKYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCCCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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)
