3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
24 23 0 1 0 0 0 0 0999 V2000
0.9039 0.1209 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 -0.2432 -1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7453 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 1.7773 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 1.4855 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -1.4497 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 -0.4577 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.4742 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 0.2706 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7000 -0.3069 -0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8855 -0.3512 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8949 0.3917 0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2323 0.1905 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 -0.1567 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 1.3462 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -1.3676 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 -0.2483 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 0.2989 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 0.7401 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 0.6951 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.1672 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 2.2123 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 1.8223 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -1.8124 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
4.2 InChI
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
4.3 InChIKey
DSLZVSRJTYRBFB-DUHBMQHGSA-N
4.4 Canonical SMILES
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
4.5 Isomeric SMILES
[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=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)