Entry STAR file: bmst000242.str
Generated Data for: Thiamin
BMRB Entry DOI: doi:10.13018/BMST000242
PDB file: bmst000242
Natural Isotopic formula weight: 265.3540314201
Shift ID | Atom ID | Value |
---|---|---|
1 | N3 | 83.750 |
2 | N4 | 231.300 |
3 | N5 | 281.229 |
4 | N6 | 307.034 |
5 | C7 | 68.143 |
6 | C8 | 32.677 |
7 | C9 | 58.045 |
8 | C10 | 27.804 |
9 | C11 | 12.160 |
10 | C12 | 184.767 |
11 | C13 | 166.873 |
12 | C14 | 153.363 |
13 | C15 | 153.527 |
14 | C16 | 107.674 |
15 | C17 | 162.203 |
16 | C18 | 164.277 |
17 | H19 | 1.162 |
18 | H20 | 5.599 |
19 | H21 | 4.739 |
20 | H22 | 4.925 |
21 | H23 | 4.894 |
22 | H24 | 4.364 |
23 | H25 | 4.487 |
24 | H26 | 6.319 |
25 | H27 | 6.372 |
26 | H28 | 4.198 |
27 | H29 | 4.442 |
28 | H30 | 3.799 |
29 | H31 | 3.208 |
30 | H32 | 3.964 |
31 | H33 | 4.004 |
32 | H34 | 10.252 |
33 | H35 | 9.247 |
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