3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
-4.0152 -0.4171 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2614 2.2320 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 4.4487 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8155 -1.7116 -2.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 -1.3725 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -0.4871 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2198 1.0027 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5568 -0.8768 0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5163 1.0722 -0.7458 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3281 -0.1864 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 -0.7495 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 1.5327 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -2.1758 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 2.5646 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 3.0958 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1871 -3.1028 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 3.0979 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 1.7160 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -2.8440 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 1.7288 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -3.7378 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 0.3406 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -3.4930 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 0.4105 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -2.0881 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 -1.0512 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 1.5905 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 -1.9625 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 1.1126 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3391 -0.8449 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 0.0403 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -0.1619 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.3470 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 1.0412 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -0.6649 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 2.2256 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -2.4809 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 3.0642 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 2.5285 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -4.1001 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 3.8080 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 3.4859 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 1.0293 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 1.3070 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -3.0291 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -1.7969 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 2.3805 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 2.1731 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1702 4.4451 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -3.5800 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -4.7913 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -0.1134 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -0.3106 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -4.1866 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -3.6868 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 0.8329 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 1.0303 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 -0.5916 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -0.8071 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 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 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
4.2 InChI
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
4.3 InChIKey
PXGPLTODNUVGFL-YNNPMVKQSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
4.5 Isomeric SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)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)
