3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
-1.3609 -1.4493 -2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -2.0707 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9207 2.7822 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 1.3889 -1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 0.1041 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 1.8350 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 2.3177 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -2.0580 -1.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9577 2.4833 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 -1.8995 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6052 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -2.8835 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4549 -1.4007 -1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6240 2.1841 0.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8612 2.0288 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 -2.7132 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 1.3251 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 0.0730 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 0.7115 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 -3.6522 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 1.7609 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -3.4563 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 0.9838 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 2.0697 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 0.7436 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 3.3992 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 2.1492 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 -3.1233 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -0.8834 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -2.0364 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 3.5715 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 2.1632 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 0.5243 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 1.8105 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -3.9095 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 -2.7509 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 -1.5044 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 2.6556 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 1.8196 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 3.1137 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -1.6782 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -2.9067 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 1.5163 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 0.2407 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 0.6607 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3567 0.1616 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 -3.4704 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -4.6936 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 1.5849 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.8268 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -1.9165 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -3.6581 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -2.4320 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 -4.1378 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 -1.7549 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 2.6345 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3018 0.8909 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 51 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 56 1 0 0 0 0
4 23 1 0 0 0 0
4 57 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 19 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
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 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 49 1 0 0 0 0
21 50 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
4.2 InChI
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
4.3 InChIKey
MDIUMSLCYIJBQC-MVFSOIOZSA-N
4.4 Canonical SMILES
CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
4.5 Isomeric SMILES
CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=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)
