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-c-G synonyms



Graphical representations:

G-c-G image

View large 3D structure

Molecular Formula: C22 H24 O7

Natural Isotopic Abundance Mass: 400.42176

Mono-Isotopic Molecular Masses:

  • C12N14: 400.1522031251
  • C13N14: 422.2260095567
  • C12N15: 400.1522031251
  • C13N15: 422.2260095567

InChI String: InChI=1S/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3/t17-,21+/m0/s1

Canonical and Isomeric SMILES: CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O

Lignin abbreviation

PubChem Substance (SID):   111678027
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 234
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,