3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-1.8333 -2.7771 1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 -0.8481 1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 0.1734 2.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -3.3031 0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6116 -2.6838 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0163 -2.5845 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 -1.2852 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -2.6359 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 -1.9317 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9965 -0.5929 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -1.9648 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 0.6409 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -1.2432 -3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 1.4854 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 2.6397 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 1.9930 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 1.7418 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 2.8715 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 2.7634 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 2.3859 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 3.3814 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 1.5337 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 0.2402 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -4.3784 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 -3.3441 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 -3.0558 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 -1.5415 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -0.6710 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -1.3490 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -2.1732 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -3.6832 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -2.4086 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -0.8913 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -1.1242 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 -3.0053 -3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -1.5067 -3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 1.0554 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -0.1896 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -1.6935 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.2810 -4.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 1.7446 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 0.9262 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 2.9034 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 3.5764 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 1.6785 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 1.0741 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 0.8068 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 1.4789 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 3.7427 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 2.3335 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 3.2364 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.6397 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 3.3333 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 4.3079 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 1.3138 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 2.0789 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 -1.6833 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 23 1 0 0 0 0
2 57 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 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
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 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
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 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
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoic acid
4.2 InChI
InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10-/t18-,19+/m1/s1
4.3 InChIKey
ZXBWLXDDSYHRTE-ZSTLDFTLSA-N
4.4 Canonical SMILES
CCCCCC1C(O1)CC=CCC=CCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCCC[C@@H]1[C@@H](O1)C/C=C\C/C=C\CCCCCCC(=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)
