3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
3.6409 1.1211 -2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 0.6005 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -1.4274 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.7117 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -0.8862 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 -3.2337 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -2.0521 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -2.9383 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -2.8510 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -0.9685 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 0.3409 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 -2.3704 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 1.6359 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 -0.2516 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 1.9394 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 0.9109 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 2.6864 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 2.8169 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 2.6904 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 1.3063 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 2.4072 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 1.2350 4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -0.6456 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 -1.6168 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -2.5479 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -3.4919 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -0.6369 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -1.6469 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 -3.8760 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 -1.5682 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 -1.2533 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -3.3668 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -3.8700 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 -1.0508 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -0.4008 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -3.0263 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9543 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 2.1484 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -0.6937 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 1.0274 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 1.6059 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 1.3705 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 3.4348 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 3.6505 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 3.5048 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 1.4688 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 0.3429 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6786 3.0117 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 2.1683 4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 1.0446 4.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 0.4230 4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 1.9222 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 52 1 0 0 0 0
2 11 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 11 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 8 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 32 1 0 0 0 0
9 12 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
4.2 InChI
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChIKey
JAZBEHYOTPTENJ-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/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)
