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-c-CA (acetate)

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

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


Graphical representations:

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

View large 3D structure

Molecular Formula: C41 H46 O16

Natural Isotopic Abundance Mass: 794.79434

Mono-Isotopic Molecular Masses:

  • C12N14: 794.2785854302
  • C13N14: 835.41613378
  • C12N15: 794.2785854302
  • C13N15: 835.41613378

InChI String: InChI=1S/C41H46O16/c1-22(42)51-14-10-11-27-15-30-31(20-52-23(2)43)38(57-40(30)34(16-27)48-7)29-18-35(49-8)41(36(19-29)50-9)56-37(21-53-24(3)44)39(55-26(5)46)28-12-13-32(54-25(4)45)33(17-28)47-6/h10-13,15-19,31,37-39H,14,20-21H2,1-9H3/b11-10+/t31-,37-,38+,39-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)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-S-c-CA (acetate)

PubChem Substance (SID):   111677991
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 182
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,