L(-)-Carnitine (C7 H15 N O3)

bmst000266 Theoretical Data

Entry STAR file: bmst000266.str
Generated Data for: L(-)-Carnitine
BMRB Entry DOI: doi:10.13018/BMST000266
PDB file: bmst000266

Displaying

Natural Isotopic formula weight: 161.1989000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1166.077
2C240.039
3N355.565
4C669.906
5C775.173
6C954.702
7C1050.511
8C1152.438
9H123.351
10H132.514
11H145.210
12H159.193
13H163.625
14H170.283
15H183.746
16H194.685
17H203.673
18H218.574
19H223.365
20H233.802
21H243.720
22H253.679
23H265.093

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