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:

Veratrone image

View large 3D structure

Molecular Formula: C18 H20 O6

Natural Isotopic Abundance Mass: 332.3478

Mono-Isotopic Molecular Masses:

  • C12N14: 332.1259883746
  • C13N14: 350.186375455
  • C12N15: 332.1259883746
  • C13N15: 350.186375455

InChI String: InChI=1S/C18H20O6/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/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1

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


PubChem Substance (SID):   111677944
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 110
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,