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:

lignin_cw_compound_3018 image

View large 3D structure

Molecular Formula: C28 H32 O10

Natural Isotopic Abundance Mass: 528.54768

Mono-Isotopic Molecular Masses:

  • C12N14: 528.1995472482
  • C13N14: 556.2934827066
  • C12N15: 528.1995472482
  • C13N15: 556.2934827066

InChI String: InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC3CC1=CC(=C(C=C1C(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O)OC(C)=O)OC

To be defined

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 3018
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,