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-r-S synonyms



Graphical representations:

S-b-S-r-S image

View large 3D structure

Molecular Formula: C33 H40 O13

Natural Isotopic Abundance Mass: 644.6629

Mono-Isotopic Molecular Masses:

  • C12N14: 644.2468913713
  • C13N14: 677.3576010187
  • C12N15: 644.2468913713
  • C13N15: 677.3576010187

InChI String: InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3/t19-,20-,27+,28+,31-,32-/m1/s1

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)O)OC)C4CO5)OC)O)OC)O

Lignin abbreviation

PubChem Substance (SID):   111678002
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 198
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,