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-r-S-b-G (acetate)

G-b-S-r-S-b-G (acetate) synonyms

G-b-S-r-S-b-G (acetate)


Graphical representations:

G-b-S-r-S-b-G (acetate) image

View large 3D structure

Molecular Formula: C54 H62 O22

Natural Isotopic Abundance Mass: 1063.05688

Mono-Isotopic Molecular Masses:

  • C12N14: 1062.3732736764
  • C13N14: 1116.5544349176
  • C12N15: 1062.3732736764
  • C13N15: 1116.5544349176

InChI String: InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49-,50-,51+,52+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C4=CC(=C(C=C4)OC(C)=O)OC)OC(C)=O)OC)C5CO6)OC

Lignin abbreviation
G-b-S-r-S-b-G (acetate)

PubChem Substance (SID):   111678001
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 197
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,