3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
4.1813 -0.9790 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 0.2316 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 2.7874 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 2.2005 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 1.7643 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 3.2044 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 2.3801 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 2.5857 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 1.3937 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 2.0080 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.1808 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 0.7309 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -0.3667 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -1.7053 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -2.2665 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 -1.6257 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -1.9587 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -3.0132 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -3.9923 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -3.5600 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 3.6297 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 3.1935 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.8337 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 1.3377 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 1.3932 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 0.9052 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 3.6064 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 4.0517 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 2.7376 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 3.2537 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 3.3764 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 1.8538 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 1.0742 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 1.8717 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 2.7230 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 0.4880 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -0.1790 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.4072 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 -2.2385 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -3.2438 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -1.9363 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.5390 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -1.7592 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -1.3038 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -3.1702 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -4.1449 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 -4.9697 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -2.5924 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -4.2974 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 -3.4797 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 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 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 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
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
4.2 InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
4.3 InChIKey
DTOSIQBPPRVQHS-PDBXOOCHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=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)
