3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
0.5881 1.7292 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 1.4233 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 -0.9055 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -1.0951 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -0.2078 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 0.5579 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3316 0.2743 -0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0644 -0.6007 0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9992 -0.9135 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -0.2622 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 0.8152 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 0.1030 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -1.4953 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1215 -0.7218 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -1.8457 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 1.5275 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 -0.0671 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 1.2046 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 -1.7123 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 -1.2843 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 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 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
4.2 InChI
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
4.3 InChIKey
PYMYPHUHKUWMLA-VPENINKCSA-N
4.4 Canonical SMILES
C(C(C(C(C=O)O)O)O)O
4.5 Isomeric SMILES
C([C@H]([C@@H]([C@H](C=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)