3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.0279 0.4957 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 0.0354 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -1.0077 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -0.5669 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 0.1602 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -2.4612 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -3.1542 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 1.6224 -1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 1.7669 2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1427 0.8698 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2831 0.3764 -1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6438 2.3328 -2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 3.0369 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0420 0.0308 -1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 -2.1249 2.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -1.3884 -3.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 -0.1854 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8397 -1.6432 0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5276 -1.8712 -0.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1637 0.7625 0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5371 -0.8148 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7347 -0.0574 0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5497 0.4418 0.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0521 0.7946 -1.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9893 -0.7739 0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7387 0.6600 1.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0176 0.9527 0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2198 -0.0608 -0.5156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2680 1.6818 -0.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9439 -0.2097 -1.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5353 2.2230 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.8790 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7314 -1.5026 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -1.3005 -2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 0.0097 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -1.9496 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 -1.8784 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.6362 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -0.9384 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 0.6137 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 1.3784 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 0.1692 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -1.5159 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 -0.2107 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 1.9765 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 -1.0287 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 2.4619 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 0.7296 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 2.4168 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 2.5086 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2228 1.5882 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4322 -0.7990 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -2.2703 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -2.2099 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 -3.1669 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -2.2745 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 -1.0786 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 2.1839 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 2.5503 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 -0.0255 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0252 1.2282 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 2.8887 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 3.9605 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 -0.0838 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -2.5796 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -2.0919 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 54 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 42 1 0 0 0 0
25 33 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 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1
4.3 InChIKey
FYGDTMLNYKFZSV-URKRLVJHSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)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)
