3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-0.2413 -0.5811 2.3925 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 -3.5287 -1.9372 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 1.6881 -0.2084 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 1.2110 0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0062 -0.4102 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 1.5579 -1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 -2.0479 1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 3.2738 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 0.3339 0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 1.3121 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 2.7370 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 1.8863 -1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 0.5167 1.0761 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 -0.2042 0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4524 1.2671 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7375 -0.6269 1.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9652 1.5762 -0.4951 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2930 -0.1893 0.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7241 3.0624 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -0.5619 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -1.8719 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 -2.8528 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 -2.3214 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -3.2447 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.9814 -2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5036 -0.8465 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 1.9031 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -0.1978 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 1.0213 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 -0.7431 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 3.4085 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 3.6582 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 0.1657 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 1.0019 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 -2.4338 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 -1.6811 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -2.3434 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -3.0771 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -3.7958 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 4.2254 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -2.1873 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 -1.3360 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -2.8445 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -4.2197 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 -1.9233 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -1.9510 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -1.1153 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 2.0236 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 2 0 0 0 0
3 12 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 19 1 0 0 0 0
8 40 1 0 0 0 0
9 13 1 0 0 0 0
10 48 1 0 0 0 0
13 20 2 3 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate
4.2 InChI
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
4.3 InChIKey
GKUMMDFLKGFCKH-URYVQPGZSA-N
4.4 Canonical SMILES
CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
4.5 Isomeric SMILES
CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)
