Chorismic Acid (C10 H10 O6)

bmst000056 Theoretical Data

Entry STAR file: bmst000056.str
Generated Data for: chorismic acid
BMRB Entry DOI: doi:10.13018/BMST000056
PDB file: bmst000056

Displaying

Natural Isotopic formula weight: 226.1828000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C184.981
2C2141.806
3C372.700
4C5132.362
5C6137.884
6C8155.092
7C9125.609
8C10168.013
9C11168.378
10C12101.246
11H176.082
12H188.960
13H196.384
14H207.763
15H211.698
16H227.877
17H236.160
18H247.514
19H256.468
20H266.562

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