Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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S-b-G-b1-G synonyms



Graphical representations:

S-b-G-b1-G image

View large 3D structure

Molecular Formula: C40 H46 O17

Natural Isotopic Abundance Mass: 798.78304

Mono-Isotopic Molecular Masses:

  • C12N14: 798.2735000523
  • C13N14: 838.4076935643
  • C12N15: 798.2735000523
  • C13N15: 838.4076935643

InChI String: InChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3/t30-,37-,38+,39-/m0/s1

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

Lignin abbreviation

PubChem Substance (SID):   111678028
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 235
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,