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-bt-S-bt-G synonyms



Graphical representations:

G-bt-S-bt-G image

View large 3D structure

Molecular Formula: C38 H44 O16

Natural Isotopic Abundance Mass: 756.74636

Mono-Isotopic Molecular Masses:

  • C12N14: 756.262935366
  • C13N14: 794.3904192024
  • C12N15: 756.262935366
  • C13N15: 794.3904192024

InChI String: InChI=1/C38H44O16/c1-21(39)48-19-34(53-29-13-11-10-12-28(29)44-6)37(52-25(5)43)27-17-32(46-8)38(33(18-27)47-9)54-35(20-49-22(2)40)36(51-24(4)42)26-14-15-30(50-23(3)41)31(16-26)45-7/h10-18,34-37H,19-20H2,1-9H3

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC

Lignin abbreviation

PubChem Substance (SID):   111678021
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 226
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,