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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Syringylglycerol-B-guaiacyl Ether

Graphical representations:

Syringylglycerol-B-guaiacyl ether image

View large 3D structure

Molecular Formula: C18 H22 O7

Natural Isotopic Abundance Mass: 350.36308

Mono-Isotopic Molecular Masses:

  • C12N14: 350.1365530609
  • C13N14: 368.1969401413
  • C12N15: 350.1365530609
  • C13N15: 368.1969401413

InChI String: InChI=1S/C18H22O7/c1-22-12-6-4-5-7-13(12)25-16(10-19)17(20)11-8-14(23-2)18(21)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m0/s1

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O

Beilstein
Syringylglycerol-B-guaiacyl ether

PubChem Substance (SID):   111678071
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 90
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