3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
0.1707 -2.6918 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4404 3.4221 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 -1.9180 -2.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 1.6845 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 2.2902 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 2.7376 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.2165 -0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1489 -2.8594 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 3.1296 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 1.8880 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -2.1830 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -2.5925 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 0.2030 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.7583 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 -1.2000 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -0.6537 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -1.7765 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -1.2853 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 2.6515 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 -2.1711 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6599 -0.8899 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 -0.0239 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 1.2970 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 2.3998 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 1.2375 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 2.3738 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 3.7785 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 2.7339 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -1.1227 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -2.9106 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -3.9171 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 3.0531 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 4.1787 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 2.2186 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 -2.5062 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 -3.6658 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 0.5028 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 0.6309 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 0.2362 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -0.7623 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 0.4155 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 -1.0565 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -0.7210 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -1.6559 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -3.2334 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 -1.8297 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 -0.2773 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 1.2551 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 1.5444 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 2.1935 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 3.3541 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 2.5193 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 3.1160 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4411 -2.6478 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 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 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 2 0 0 0 0
10 34 1 0 0 0 0
11 15 2 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 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 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 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5Z,8Z,10E,12S,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid
4.2 InChI
InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
4.3 InChIKey
HDMYXONNVAOHFR-UOLHMMFFSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO
4.5 Isomeric SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=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)
