6-Phosphogluconic Acid (C6 H13 O10 P)

bmst000165 Theoretical Data

Entry STAR file: bmst000165.str
Generated Data for: 6-Phosphogluconic acid
BMRB Entry DOI: doi:10.13018/BMST000165
PDB file: bmst000165

Displaying

Natural Isotopic formula weight: 276.1351810000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1183.554
2C280.518
3C371.264
4C477.881
5C575.220
6C678.274
7P14-0.924
8H185.171
9H195.626
10H204.245
11H214.921
12H225.253
13H235.677
14H246.681
15H252.589
16H263.559
17H271.928
18H282.356
19H293.686
20H303.554

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773