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-5-O-4-G Diacetate

G-5-O-4-G Diacetate synonyms

G-5-O-4-G diacetate


Graphical representations:

G-5-O-4-G diacetate image

View large 3D structure

Molecular Formula: C24 H30 O7

Natural Isotopic Abundance Mass: 430.4908

Mono-Isotopic Molecular Masses:

  • C12N14: 430.1991533177
  • C13N14: 454.2796694249
  • C12N15: 430.1991533177
  • C13N15: 454.2796694249

InChI String: InChI=1S/C24H30O7/c1-7-9-17-10-11-20(21(12-17)27-5)31-23-14-18(19(8-2)29-15(3)25)13-22(28-6)24(23)30-16(4)26/h10-14,19H,7-9H2,1-6H3/t19-/m0/s1

Canonical and Isomeric SMILES: CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC(C)=O)OC)C(CC)OC(C)=O)OC

Lignin abbreviation
G-5-O-4-G diacetate

PubChem Substance (SID):   111678040
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 274
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,