Biological Magnetic Resonance Data Bank

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



Graphical representations:

S-b-S image

View large 3D structure

Molecular Formula: C26 H30 O12

Natural Isotopic Abundance Mass: 534.5092

Mono-Isotopic Molecular Masses:

  • C12N14: 534.1737264282
  • C13N14: 560.260952211
  • C12N15: 534.1737264282
  • C13N15: 560.260952211

InChI String: InChI=1S/C26H30O12/c1-14(28)35-13-23(38-26-19(31-4)8-17(12-27)9-20(26)32-5)24(36-15(2)29)18-10-21(33-6)25(37-16(3)30)22(11-18)34-7/h8-12,23-24H,13H2,1-7H3/t23-,24-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C=O)OC

Lignin abbreviation

PubChem Substance (SID):   111678022
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 228 229
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,