L-Gulonolactone (C6 H10 O6)

bmst000190 Theoretical Data

Entry STAR file: bmst000190.str
Generated Data for: L-Gulonolactone
BMRB Entry DOI: doi:10.13018/BMST000190
PDB file: bmst000190

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Natural Isotopic formula weight: 178.1400000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C187.288
2C271.863
3C472.361
4C567.131
5C7191.080
6C867.782
7H135.329
8H145.505
9H155.188
10H164.859
11H173.895
12H184.673
13H194.802
14H203.100
15H211.219
16H220.581

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