3-methyl-2-oxobutinoic Acid (C5 H8 O3)
bmst000328 Theoretical Data
Entry STAR file: bmst000328.str
Generated Data for: 3-methyl-2-oxobutinoic acid
BMRB Entry DOI: doi:10.13018/BMST000328
PDB file: bmst000328
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Natural Isotopic formula weight: 116.1152200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 158.429 |
| 2 | C4 | 207.115 |
| 3 | C5 | 36.484 |
| 4 | C6 | 18.538 |
| 5 | C7 | 18.538 |
| 6 | H9 | 8.585 |
| 7 | H10 | 3.409 |
| 8 | H11 | 2.301 |
| 9 | H12 | 2.148 |
| 10 | H13 | 2.623 |
| 11 | H14 | 2.148 |
| 12 | H15 | 2.301 |
| 13 | H16 | 2.623 |
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