3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
4.7330 -2.1325 -1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 -0.8934 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 -1.0719 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3838 -0.6224 -0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -2.1943 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.4612 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -1.9276 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -2.7500 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -1.6915 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -1.6031 -0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0026 -1.3971 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -0.5297 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 2.6351 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 2.3326 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 2.4469 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 2.5703 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 0.7611 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 1.2923 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 3.2806 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 -1.1065 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 2.7646 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 2.2979 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -1.3307 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -3.0592 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -1.6051 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 -3.3234 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 -2.7793 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -1.0496 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -3.6329 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -3.0531 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -2.5758 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -0.8619 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 -1.2216 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 -0.5240 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 -2.2597 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 -0.8183 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 1.9983 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 3.6699 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 1.2920 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 2.9512 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 2.7470 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 1.3790 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 3.6076 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 1.9313 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 1.4591 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 1.1568 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 0.7444 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 -1.4086 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 4.3608 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 3.4446 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 1.2691 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 2.9723 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.4486 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7613 -1.5184 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 54 1 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
11 20 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9Z,12Z)-8-hydroxyoctadeca-9,12-dieneperoxoic acid
4.2 InChI
InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)22-21/h6-7,11,14,17,19,21H,2-5,8-10,12-13,15-16H2,1H3/b7-6-,14-11-/t17-/m1/s1
4.3 InChIKey
TZTWGGYPSZSNBQ-VEPOBDBYSA-N
4.4 Canonical SMILES
CCCCC/C=C\C/C=C\[C@H](CCCCCCC(=O)OO)O
4.5 Isomeric SMILES
-
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)
