Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Vanillyl-B-D-Glucoside image

View large 3D structure

Molecular Formula: C14 H20 O8

Natural Isotopic Abundance Mass: 316.3038

Mono-Isotopic Molecular Masses:

  • C12N14: 316.1158176188
  • C13N14: 330.162785348
  • C12N15: 316.1158176188
  • C13N15: 330.162785348

InChI String: InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O


PubChem Substance (SID):   111677941
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 107
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,