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-r-S synonyms



Graphical representations:

G-b-S-r-S image

View large 3D structure

Molecular Formula: C32 H38 O12

Natural Isotopic Abundance Mass: 614.63692

Mono-Isotopic Molecular Masses:

  • C12N14: 614.236326685
  • C13N14: 646.3436814946
  • C12N15: 614.236326685
  • C13N15: 646.3436814946

InChI String: InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3/t19-,20-,27+,28+,30-,31-/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)O

Lignin abbreviation

PubChem Substance (SID):   111677992
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 183
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,