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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-b-CA (acetate)

S-b-CA (acetate) synonyms

S-b-CA (acetate)

Wikipedia:

Graphical representations:

S-b-CA (acetate) image

View large 3D structure

Molecular Formula: C29 H34 O12

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

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC

Lignin abbreviation
S-b-CA (acetate)

PubChem Substance (SID):   111677995
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 186
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

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