Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Syringylglycol-B-guaiacyl Ether

Graphical representations:

Syringylglycol-B-guaiacyl ether image

View large 3D structure

Molecular Formula: C17 H20 O6

Natural Isotopic Abundance Mass: 320.3371

Mono-Isotopic Molecular Masses:

  • C12N14: 320.1259883746
  • C13N14: 337.1830206172
  • C12N15: 320.1259883746
  • C13N15: 337.1830206172

InChI String: InChI=1S/C17H20O6/c1-20-13-6-4-5-7-14(13)23-10-12(18)11-8-15(21-2)17(19)16(9-11)22-3/h4-9,12,18-19H,10H2,1-3H3/t12-/m1/s1

Canonical and Isomeric SMILES: COC1=CC=CC=C1OCC(C2=CC(=C(C(=C2)OC)O)OC)O

Syringylglycol-B-guaiacyl ether

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 50
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,