3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
0.7351 3.0077 0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 3.1978 1.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6620 -1.9276 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9070 -0.7434 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 0.4780 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 0.3330 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 1.0682 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 -0.3282 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 1.1621 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 -0.4736 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 1.7174 0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4443 -1.1490 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 1.7705 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7249 -1.2177 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 1.1370 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 1.2370 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7594 0.6055 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 -0.2738 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 -1.7055 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5516 -2.7077 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 -2.5226 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2659 -2.6652 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 1.1096 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 -0.5085 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 1.3243 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -0.2600 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 0.4403 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 2.0616 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 0.2602 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 -1.3210 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 1.8163 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 0.1710 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 -1.0403 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 0.5232 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 1.0378 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1467 -2.1705 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 -0.5934 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 2.4036 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 0.5120 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 1.8508 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 3.7891 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 0.7171 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5001 -2.0025 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.0510 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0480 -0.1286 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6225 -1.9411 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -3.7191 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5680 -3.2986 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4032 -1.5748 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9299 -3.6397 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3380 -2.5794 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7510 -1.8867 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 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
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
4.2 InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1
4.3 InChIKey
RWKJTIHNYSIIHW-MEBVTJQTSA-N
4.4 Canonical SMILES
CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO
4.5 Isomeric SMILES
CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO
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)
