3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
1.8453 -2.9539 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -2.1970 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -2.1158 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 0.2004 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 2.1231 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 -2.5917 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -2.0786 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 -1.0871 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 1.4933 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 1.3816 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 2.2399 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 2.8842 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 2.6090 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 0.6130 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 1.1857 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 0.4754 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 -2.5507 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 0.3694 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 -1.1334 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -2.7692 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 0.1775 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 0.3048 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 1.0838 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 2.5757 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -3.6237 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -1.9576 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 -2.9772 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6374 -1.2228 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 1.9358 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 0.8565 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 1.5556 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 3.0812 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 3.7815 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 3.2949 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 0.0544 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 2.1915 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 1.3375 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -0.1985 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 0.8841 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -0.6163 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.2213 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -2.9210 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid
4.2 InChI
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-,13-12-
4.3 InChIKey
IVTCJQZAGWTMBZ-LTKCOYKYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCC(=O)O
4.5 Isomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=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)
