3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
1.2865 -1.9956 -1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 0.1522 -2.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 2.4894 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 2.9951 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 2.6506 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 2.7693 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 2.0565 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 -0.1874 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -0.1241 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 0.7936 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 3.2242 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 -1.1424 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 2.4159 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 0.9561 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -0.9073 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 0.0211 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -1.2020 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -1.8624 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 -1.6615 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -2.5933 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -4.0515 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -4.7963 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 3.0263 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.4326 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 4.0673 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 2.5016 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 3.7156 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 2.2109 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 3.3298 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 1.7180 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 2.6978 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -1.1940 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -0.0521 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 0.8834 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -0.3026 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 0.4528 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 4.2722 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 -1.0742 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -2.1583 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 2.8288 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 0.7765 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 0.7067 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 0.3707 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4287 -1.7568 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -2.9253 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -1.5062 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 -0.6382 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 -2.2900 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -4.2065 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 -4.4772 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -1.8290 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 -5.8630 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 -4.6938 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -4.4228 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 51 1 0 0 0 0
2 15 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 11 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 2 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 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
(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-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/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15-
4.3 InChIKey
JDKIKEYFSJUYJZ-OUJQXAOTSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCC=CCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=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)
