BMRB

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

S-c-CA (acetate)

Wikipedia:

Graphical representations:

S-c-CA (acetate) image

View large 3D structure

Molecular Formula: C27 H30 O10

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

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3COC(C)=O

Lignin abbreviation
S-c-CA (acetate)

PubChem Substance (SID):   111677996
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 187
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