3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
-0.0393 -0.6360 -1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 1.0554 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 1.6901 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 -1.2614 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -1.3981 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -0.0478 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -0.2122 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5800 0.6289 -0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9555 0.5551 0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8382 -0.0776 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -0.2963 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4170 -1.1093 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 1.5298 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 0.9027 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 0.5720 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 -0.3519 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -1.3364 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 1.6281 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 1.3896 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -1.0108 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -1.9483 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid
4.2 InChI
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
4.3 InChIKey
QXKAIJAYHKCRRA-JJYYJPOSSA-N
4.4 Canonical SMILES
C(C(C(C(C(=O)O)O)O)O)O
4.5 Isomeric SMILES
C([C@H]([C@H]([C@@H](C(=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)