Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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G-b-S synonyms



Graphical representations:

G-b-S image

View large 3D structure

Molecular Formula: C25 H30 O10

Natural Isotopic Abundance Mass: 490.4997

Mono-Isotopic Molecular Masses:

  • C12N14: 490.183897184
  • C13N14: 515.267768129
  • C12N15: 490.183897184
  • C13N15: 515.267768129

InChI String: InChI=1/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3

Canonical and Isomeric SMILES: CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC

Lignin abbreviation

PubChem Substance (SID):   111678025
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 232
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,