Pantothenate (C9 H17 N O5)
bmst000280 Theoretical Data
Entry STAR file: bmst000280.str
Generated Data for: Pantothenate
BMRB Entry DOI: doi:10.13018/BMST000280
PDB file: bmst000280
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Natural Isotopic formula weight: 219.2349800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N6 | 115.405 |
| 2 | C7 | 39.760 |
| 3 | C8 | 75.926 |
| 4 | C9 | 69.313 |
| 5 | C10 | 36.797 |
| 6 | C11 | 32.163 |
| 7 | C12 | 18.342 |
| 8 | C13 | 14.887 |
| 9 | C14 | 171.110 |
| 10 | C15 | 176.377 |
| 11 | H16 | 3.690 |
| 12 | H17 | 0.233 |
| 13 | H18 | 6.485 |
| 14 | H19 | 5.462 |
| 15 | H20 | 4.212 |
| 16 | H21 | 4.335 |
| 17 | H22 | 5.149 |
| 18 | H23 | 4.290 |
| 19 | H24 | 4.740 |
| 20 | H25 | 3.050 |
| 21 | H26 | 4.265 |
| 22 | H27 | 2.210 |
| 23 | H28 | 1.408 |
| 24 | H29 | 3.233 |
| 25 | H30 | 1.511 |
| 26 | H31 | 2.692 |
| 27 | H32 | 1.007 |
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