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:

G-beta-S5 image

View large 3D structure

Molecular Formula: C29 H36 O11

Natural Isotopic Abundance Mass: 560.58954

Mono-Isotopic Molecular Masses:

  • C12N14: 560.2257619987
  • C13N14: 589.3230522949
  • C12N15: 560.2257619987
  • C13N15: 589.3230522949

InChI String: InChI=1/C28H34O12/c1-15(37-17(3)30)21-12-24(34-7)28(25(13-21)35-8)40-26(14-36-16(2)29)27(39-19(5)32)20-9-10-22(38-18(4)31)23(11-20)33-6/h9-13,15,26-27H,14H2,1-8H3

Canonical and Isomeric SMILES: CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O


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 139
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,