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-G-c-CA (acetate)

G-b-G-c-CA (acetate) synonyms

G-b-G-c-CA (acetate)


Graphical representations:

G-b-G-c-CA (acetate) image

View large 3D structure

Molecular Formula: C40 H44 O15

Natural Isotopic Abundance Mass: 764.76836

Mono-Isotopic Molecular Masses:

  • C12N14: 764.2680207439
  • C13N14: 804.4022142559
  • C12N15: 764.2680207439
  • C13N15: 804.4022142559

InChI String: InChI=1/C40H44O15/c1-22(41)49-15-9-10-27-16-30-31(20-50-23(2)42)38(55-40(30)36(17-27)48-8)28-11-14-33(35(18-28)47-7)54-37(21-51-24(3)43)39(53-26(5)45)29-12-13-32(52-25(4)44)34(19-29)46-6/h9-14,16-19,31,37-39H,15,20-21H2,1-8H3/b10-9+

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O

Lignin abbreviation
G-b-G-c-CA (acetate)

PubChem Substance (SID):   111678013
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 216
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,