BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

S-b-CA (acetate)

S_b_CA_acetate synonyms

Wikipedia:

Graphical representations:

S_b_CA_acetate

View large 3D structure

Molecular Formula: C29H34O12

Natural Isotopic Abundance Mass: 574.57306

Mono-Isotopic Molecular Masses:

  • C12N14: 574.2050265566
  • C13N14: 603.3023168528
  • C12N15: 574.2050265566
  • C13N15: 603.3023168528

InChI string: InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-10-11-23(24(13-21)34-5)41-27(16-38-18(2)31)28(39-19(3)32)22-14-25(35-6)29(40-20(4)33)26(15-22)36-7/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+/t27-,28-/m0/s1

USDA_NMR_database: 186

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)