3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 63 0 1 0 0 0 0 0999 V2000
5.6678 1.5434 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 4.3701 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -3.4198 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2439 0.5788 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 1.7144 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 1.9589 -0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3464 1.1117 0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6032 1.9345 -0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1953 3.3788 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 1.7004 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 3.3608 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 -0.2647 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 2.1996 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 -1.3848 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 1.9596 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -2.8087 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1291 -3.6932 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 -3.1856 -0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4001 -4.0843 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 2.4897 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -3.4055 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -3.0948 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 -4.3271 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 2.2219 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -3.6838 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 1.5214 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4155 1.3084 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 1.8237 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 1.0427 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9179 1.8127 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 3.6613 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 4.0738 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 0.6226 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 2.1656 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 -0.3508 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 1.6972 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 3.2717 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 -1.2827 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 2.4508 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 0.8845 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -2.7979 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 2.1405 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -3.7845 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3099 -4.7138 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 -2.1777 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 -5.0127 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -4.3746 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 3.5725 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 2.0371 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -3.0568 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.5158 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -4.0503 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 -2.8259 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 -2.3240 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 -4.3110 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -5.2363 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -4.6409 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 2.6446 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 -3.3961 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -4.3832 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -2.7875 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 1.0981 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1058 0.4079 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 27 1 0 0 0 0
4 63 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 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 9 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 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
4.2 InChI
InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1
4.3 InChIKey
OJZYRQPMEIEQFC-UAWLTFRCSA-N
4.4 Canonical SMILES
CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O
4.5 Isomeric SMILES
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=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)
