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-b-S synonyms



Graphical representations:

G-b-S-b-S image

View large 3D structure

Molecular Formula: C40 H48 O17

Natural Isotopic Abundance Mass: 800.79892

Mono-Isotopic Molecular Masses:

  • C12N14: 800.2891501165
  • C13N14: 840.4233436285
  • C12N15: 800.2891501165
  • C13N15: 840.4233436285

InChI String: InChI=1S/C40H48O17/c1-21-14-31(47-8)39(32(15-21)48-9)57-36(20-52-23(3)42)38(55-26(6)45)28-17-33(49-10)40(34(18-28)50-11)56-35(19-51-22(2)41)37(54-25(5)44)27-12-13-29(53-24(4)43)30(16-27)46-7/h12-18,35-38H,19-20H2,1-11H3/t35-,36+,37-,38+/m0/s1

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

Lignin abbreviation

PubChem Substance (SID):   111678031
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 250
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,