3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
0.3964 -1.2016 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 0.5219 -1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 -4.0306 -1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -4.6849 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 -1.1999 -1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -1.7121 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 2.9242 -2.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4664 0.6019 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 -3.0719 -0.8088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3259 -3.5128 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5769 -1.6911 -1.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2850 -2.4089 0.6265 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8714 -0.6938 -0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6835 -2.7793 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 1.6542 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2193 2.7364 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1487 2.0874 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9139 2.0718 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 2.5039 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 2.4098 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 1.3310 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6990 1.7367 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 2.1279 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.7760 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 1.4463 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5583 1.0460 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8543 0.2320 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2402 -0.2204 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 -3.0865 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -3.7739 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -1.7557 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 -2.2110 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 -0.5224 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -2.9218 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 -3.6870 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 1.3762 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -4.0285 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 -4.4602 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -1.1252 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 3.6900 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 2.4393 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -1.9637 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 1.7179 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.9199 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 3.3047 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 3.6736 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 0.9287 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 0.5025 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 2.0980 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8412 2.5201 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3941 0.8891 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 1.4201 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 -0.1385 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2960 -1.3123 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9829 0.1893 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5077 0.0945 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 11 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
6 42 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 3 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 3 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1
4.3 InChIKey
MMMUDYVKKPDZHS-UPPVCQNNSA-N
4.4 Canonical SMILES
CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O
4.5 Isomeric SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)
