3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
-1.9418 0.4545 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 0.7819 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -0.2222 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 -0.9260 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -2.1843 -0.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -2.8721 0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 2.9849 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 2.2882 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4467 0.5513 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 2.7237 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 0.9797 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 3.2277 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -1.5801 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 -2.7070 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 -2.2546 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3999 0.8927 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 -3.1562 1.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -3.9174 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 3.5516 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 0.0818 -0.9998 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5373 -1.3836 -0.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1163 -1.5447 0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3027 0.9708 -0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2800 -0.5606 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1233 0.8774 -0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8526 1.9439 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4480 1.3326 1.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3097 0.1172 0.9906 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4975 -0.8554 0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6201 -0.5767 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0530 2.4206 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 0.8816 0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6702 -1.6072 0.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3386 -1.9950 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 1.3911 0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2522 -3.0167 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 2.9065 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 0.1776 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -1.7335 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -1.3713 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 0.7751 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 -0.6209 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 1.3527 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 2.3906 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 1.0471 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -0.3519 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -1.2750 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 -0.6369 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 -2.0399 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 1.5452 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -2.9245 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 -1.4281 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 3.6278 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6128 1.8579 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0622 -0.1982 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 1.0965 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 3.6707 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 0.6119 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 -1.6731 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 -3.4590 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 3.4222 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 1.1535 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 -4.0602 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 49 1 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 27 1 0 0 0 0
8 54 1 0 0 0 0
9 28 1 0 0 0 0
9 55 1 0 0 0 0
10 31 1 0 0 0 0
10 57 1 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 31 2 0 0 0 0
13 33 1 0 0 0 0
13 59 1 0 0 0 0
14 34 1 0 0 0 0
14 60 1 0 0 0 0
15 34 2 0 0 0 0
16 35 1 0 0 0 0
16 62 1 0 0 0 0
17 36 1 0 0 0 0
17 63 1 0 0 0 0
18 36 2 0 0 0 0
19 37 2 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 31 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 34 1 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
32 35 1 0 0 0 0
32 50 1 0 0 0 0
33 36 1 0 0 0 0
33 52 1 0 0 0 0
35 37 1 0 0 0 0
35 56 1 0 0 0 0
37 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(1S,2R,3R,4R)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C18H26O19/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33)/t2-,3+,4-,5+,6+,7+,8+,9-,10+,11+,12-,13-,17-,18-/m0/s1
4.3 InChIKey
FMNDXLWVYMQMHF-XKLWFNJZSA-N
4.4 Canonical SMILES
C(=O)C(C(C(C(C(=O)O)O)OC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O)O
4.5 Isomeric SMILES
C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)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)
