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-b1-G synonyms



Graphical representations:

G-b1-G image

View large 3D structure

Molecular Formula: C23 H24 O9

Natural Isotopic Abundance Mass: 444.43126

Mono-Isotopic Molecular Masses:

  • C12N14: 444.1420323693
  • C13N14: 467.2191936387
  • C12N15: 444.1420323693
  • C13N15: 467.2191936387

InChI String: InChI=1S/C23H24O9/c1-13(24)30-12-18(16-6-8-19(31-14(2)25)21(10-16)28-4)23(27)17-7-9-20(32-15(3)26)22(11-17)29-5/h6-11,18H,12H2,1-5H3/t18-/m1/s1

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

Lignin abbreviation

PubChem Substance (SID):   111678026
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 233
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,