Biological Magnetic Resonance Data Bank

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

Graphical representations:

Veratrylglycerol-B-guaiacyl ether image

View large 3D structure

Molecular Formula: C18 H22 O6

Natural Isotopic Abundance Mass: 334.36368

Mono-Isotopic Molecular Masses:

  • C12N14: 334.1416384388
  • C13N14: 352.2020255192
  • C12N15: 334.1416384388
  • C13N15: 352.2020255192

InChI String: InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18-/m0/s1

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

Veratrylglycerol-B-guaiacyl ether

PubChem Substance (SID):   111677938
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 104
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,