3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-5.0658 -1.0610 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 -0.6915 -1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.6836 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -1.9698 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -2.6537 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -1.9198 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -3.3794 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -2.7962 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -1.3446 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 -1.1648 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -0.6312 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 1.1183 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.4180 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 2.4048 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.5701 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 3.1431 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 2.3831 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 2.2702 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 2.3231 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 3.6650 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -3.7217 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -2.2008 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -2.4749 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.9476 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -1.6281 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -3.1565 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.4202 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -2.9371 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 -4.4432 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -3.4079 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 -1.2977 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -0.8317 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -1.0077 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 1.0730 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.5937 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.8052 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 1.3825 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 2.9101 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 3.1906 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 4.2081 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 2.3786 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 1.7188 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 1.7076 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 2.3073 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.5652 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 4.2567 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 3.6004 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 4.2088 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 45 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 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 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 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
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
4.3 InChIKey
JIWBIWFOSCKQMA-LTKCOYKYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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)
