(+-)-Acetylcarnitine (C9 H17 N O4)

bmst000206 Theoretical Data

Entry STAR file: bmst000206.str
Generated Data for: (+-)-Acetylcarnitine
BMRB Entry DOI: doi:10.13018/BMST000206
PDB file: bmst000206

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Natural Isotopic formula weight: 203.2355800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C178.834
2C279.258
3C337.131
4C4170.744
5C8196.568
6C926.077
7N1158.079
8C1259.335
9C1352.774
10C1454.539
11H153.947
12H164.392
13H176.477
14H182.543
15H193.079
16H205.497
17H213.208
18H222.906
19H233.996
20H243.849
21H253.672
22H263.641
23H273.495
24H287.121
25H293.346
26H303.602
27H315.754

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