Polygalacturonic Acid (C6 H10 O7)
bmst000333 Theoretical Data
Entry STAR file: bmst000333.str
Generated Data for: Polygalacturonic acid
BMRB Entry DOI: doi:10.13018/BMST000333
PDB file: bmst000333
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Natural Isotopic formula weight: 194.1394000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 94.352 |
| 2 | C2 | 74.120 |
| 3 | C3 | 76.406 |
| 4 | C4 | 66.641 |
| 5 | C5 | 72.641 |
| 6 | C6 | 181.032 |
| 7 | H14 | 6.220 |
| 8 | H15 | 4.287 |
| 9 | H16 | 4.445 |
| 10 | H17 | 5.500 |
| 11 | H18 | 5.671 |
| 12 | H19 | 1.777 |
| 13 | H20 | 0.075 |
| 14 | H21 | 0.143 |
| 15 | H22 | 4.091 |
| 16 | H23 | 6.776 |
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