D-Fructose 1-phosphate (C6 H13 O9 P)

bmst000225 Theoretical Data

Entry STAR file: bmst000225.str
Generated Data for: D-Fructose 1-phosphate
BMRB Entry DOI: doi:10.13018/BMST000225
PDB file: bmst000225

Displaying

Natural Isotopic formula weight: 260.1357810000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P10.766
2C1174.762
3C1272.976
4C13108.505
5C1484.026
6C1585.576
7C1682.724
8H174.035
9H183.787
10H190.025
11H203.500
12H210.753
13H220.818
14H235.339
15H245.038
16H254.908
17H264.976
18H275.148
19H284.422
20H295.078

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