Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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S-c-CA (acetate)

S_c_CA_acetate synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C27H30O10

Natural Isotopic Abundance Mass: 514.5211

Mono-Isotopic Molecular Masses:

  • C12N14: 514.183897184
  • C13N14: 541.2744778046
  • C12N15: 514.183897184
  • C13N15: 541.2744778046

InChI string: InChI=1S/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+/t21-,25+/m0/s1

USDA_NMR_database: 187

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,