3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
-2.1383 0.1788 1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 2.5543 0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -1.7841 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 3.8781 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3246 3.9179 -0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 -1.0347 -0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4252 0.1481 0.7323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6448 1.4755 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6987 -2.3745 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -0.8418 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 1.6046 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8236 0.5399 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -2.5269 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -3.1069 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 2.9866 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 -3.2635 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -2.5541 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -3.7004 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 -1.0727 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -0.3250 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 1.1750 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 1.8060 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1582 -0.9746 -2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 3.2943 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 -1.0451 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 0.0748 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 1.5560 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9921 -3.2071 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -2.4484 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8214 0.6409 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -2.1277 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 3.6092 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 2.9746 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 3.4602 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 0.2839 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -4.3326 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -2.8885 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 2.4485 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 -3.0545 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -2.7005 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -3.2375 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -3.5834 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -4.7740 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -0.5906 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 1.3955 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 1.6355 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 1.6508 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 1.3792 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7477 -1.8927 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -0.2955 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -1.1818 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 4.8467 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 35 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 10 2 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 3 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 3 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[(1R,5R,6S)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChI
InChI=1S/C19H28O5/c1-12(5-4-6-13(2)8-10-17(21)22)7-9-15-16(20)11-14(3)18(23)19(15)24/h6-7,11,15,18-19,23-24H,4-5,8-10H2,1-3H3,(H,21,22)/t15-,18+,19-/m0/s1
4.3 InChIKey
OVXHRXJLYVVSDE-IPELMVKDSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@@H]([C@@H]([C@@H]1O)O)CC=C(C)CCC=C(C)CCC(=O)O
4.5 Isomeric SMILES
-
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)
