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-SA (acetate)

S-b-SA (acetate) synonyms

S-b-SA (acetate)


Graphical representations:

S-b-SA (acetate) image

View large 3D structure

Molecular Formula: C30 H36 O13

Natural Isotopic Abundance Mass: 604.59904

Mono-Isotopic Molecular Masses:

  • C12N14: 604.2155912429
  • C13N14: 634.3162363769
  • C12N15: 604.2155912429
  • C13N15: 634.3162363769

InChI String: InChI=1S/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+/t27-,28-/m1/s1

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

Lignin abbreviation
S-b-SA (acetate)

PubChem Substance (SID):   111677994
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 185
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,