3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
9.3366 2.0703 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4607 1.1813 -1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -0.7864 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -1.1061 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 -0.0310 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.8040 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 0.3102 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -2.1770 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1790 1.0540 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 -2.8309 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3665 1.4366 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -2.4571 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -1.2970 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 -0.9058 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 0.2526 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8024 1.1813 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 0.5499 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9002 2.0057 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 1.7056 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7544 1.6478 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 -1.7244 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -0.1937 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -1.7387 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -0.1748 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 0.8955 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 -0.6361 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -2.7066 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -1.1419 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 -0.6132 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 0.9196 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -1.2869 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -2.8871 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 1.9723 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5321 0.4195 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -3.7382 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 -3.0728 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 -0.6706 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1063 2.3006 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 -1.5231 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 0.8855 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8270 1.3002 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6006 0.1080 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5197 -0.1038 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3195 2.9013 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 2.3607 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4640 1.0731 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7579 1.5119 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0214 2.7067 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 38 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 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 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 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid
4.2 InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-
4.3 InChIKey
IJTNSXPMYKJZPR-ZSCYQOFPSA-N
4.4 Canonical SMILES
CCC=CC=CC=CC=CCCCCCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C=C\C=C\C=C/CCCCCCCC(=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)
