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:

SP-(8-8)-S image

View large 3D structure

Molecular Formula: C29 H32 O11

Natural Isotopic Abundance Mass: 556.55778

Mono-Isotopic Molecular Masses:

  • C12N14: 556.1944618703
  • C13N14: 585.2917521665
  • C12N15: 556.1944618703
  • C13N15: 585.2917521665

InChI String: InChI=1S/C29H32O11/c1-35-21-9-16(10-22(36-2)26(21)32)25(31)19-13-39-28(17-11-23(37-3)27(33)24(12-17)38-4)20(19)14-40-29(34)15-5-7-18(30)8-6-15/h5-12,19-20,25,28,30-33H,13-14H2,1-4H3/t19-,20+,25-,28-/m0/s1

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C(C3COC(C2=CC(=C(C(=C2)OC)O)OC)C3COC(C4=CC=C(C=C4)O)=O)O)OC)O

Lignin abbreviation

PubChem Substance (SID):   111678087
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3066
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,