BMRB

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-AcO

S-b-S-AcO synonyms

S-b-S-AcO

Wikipedia:

Graphical representations:

S-b-S-AcO image

View large 3D structure

Molecular Formula: C26 H32 O11

Natural Isotopic Abundance Mass: 520.52568

Mono-Isotopic Molecular Masses:

  • C12N14: 520.1944618703
  • C13N14: 546.2816876531
  • C12N15: 520.1944618703
  • C13N15: 546.2816876531

InChI String: InChI=1S/C26H32O11/c1-14-9-19(30-5)26(20(10-14)31-6)37-23(13-34-15(2)27)24(35-16(3)28)18-11-21(32-7)25(36-17(4)29)22(12-18)33-8/h9-12,23-24H,13H2,1-8H3/t23-,24-/m1/s1

Canonical and Isomeric SMILES: 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

Beilstein
S-b-S-AcO

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 230
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, https://www.nature.com/articles/sdata201773