D-Carnitine (C7 H15 N O3)

bmst000173 Theoretical Data

Entry STAR file: bmst000173.str
Generated Data for: D-Carnitine
BMRB Entry DOI: doi:10.13018/BMST000173
PDB file: bmst000173

Displaying

Natural Isotopic formula weight: 161.1989000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C161.306
2N257.547
3C352.892
4C458.172
5C573.115
6C669.358
7C840.744
8C9178.740
9H124.355
10H134.232
11H144.276
12H154.321
13H164.241
14H175.358
15H184.075
16H193.904
17H206.114
18H213.825
19H223.966
20H236.518
21H241.100
22H253.636
23H263.299
24H277.548

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