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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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G-b-S-r-S (acetate)

G-b-S-r-S (acetate) synonyms

G-b-S-r-S (acetate)

Wikipedia:

Graphical representations:

G-b-S-r-S (acetate) image

View large 3D structure

Molecular Formula: C40 H46 O16

Natural Isotopic Abundance Mass: 782.78364

Mono-Isotopic Molecular Masses:

  • C12N14: 782.2785854302
  • C13N14: 822.4127789422
  • C12N15: 782.2785854302
  • C13N15: 822.4127789422

InChI String: InChI=1S/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3/t27-,28-,35+,36-,37-,38+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC

Lignin abbreviation
G-b-S-r-S (acetate)

PubChem Substance (SID):   111677993
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 184
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