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-S-r-S (acetate)

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

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


Graphical representations:

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

View large 3D structure

Molecular Formula: C41 H48 O17

Natural Isotopic Abundance Mass: 812.80962

Mono-Isotopic Molecular Masses:

  • C12N14: 812.2891501165
  • C13N14: 853.4266984663
  • C12N15: 812.2891501165
  • C13N15: 853.4266984663

InChI String: InChI=1S/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3/t27-,28-,35+,36-,37-,38+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC

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

PubChem Substance (SID):   111678003
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 199
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,