3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.8420 -0.8286 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -0.9757 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 0.3969 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 0.8487 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 0.8689 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 1.6179 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 1.5287 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 -1.3955 1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 -2.6772 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2596 -1.2501 -0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 1.1673 0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 2.1324 1.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -3.1831 1.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0038 2.2173 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 -2.6694 -1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 3.3160 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -0.3541 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6510 0.4941 -1.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7243 0.9833 -0.7678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3646 -1.4320 0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5587 -0.1602 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8457 -0.5337 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6620 -0.5656 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7631 -0.2836 1.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5462 -0.3423 -1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8550 -1.2773 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1770 -0.7799 -0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2327 0.7477 -0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6165 0.9732 1.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9634 1.3286 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9694 -2.2159 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 0.9917 -0.0995 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3901 -1.5407 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 2.8521 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 0.3067 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -0.0635 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 1.7914 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -2.1456 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -0.8765 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -1.5548 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -0.8562 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 -0.1773 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -0.2084 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 -1.1456 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 -1.1912 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 1.1262 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3934 1.0324 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 1.0387 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -1.5572 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -2.7334 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 0.1807 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -1.3442 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1902 -1.7717 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 2.1327 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 0.8282 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 3.1925 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 3.2914 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -2.1799 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7270 -2.8152 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 -0.9150 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.8481 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 2.1066 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -3.6670 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 2.0640 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -3.4149 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 4.2863 1.0570 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
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,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-MRCIVHHJSA-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(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[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)
