Biological Magnetic Resonance Data Bank

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


Seco-isolariciresinol synonyms



Graphical representations:

Seco-isolariciresinol image

View large 3D structure

Molecular Formula: C28 H34 O10

Natural Isotopic Abundance Mass: 530.56356

Mono-Isotopic Molecular Masses:

  • C12N14: 530.2151973124
  • C13N14: 558.3091327708
  • C12N15: 530.2151973124
  • C13N15: 558.3091327708

InChI String: InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC(C)=O)OC)[C@@H](CC2=CC(=C(C=C2)OC(C)=O)OC)COC(C)=O


PubChem Substance (SID):   111678082
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2070
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,