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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-b-SA (acetate)

S-b-S-b-SA (acetate) synonyms

dimethoxy phenyl acetate trimer; S-b-S-b-SA (acetate)

Wikipedia:

Graphical representations:

S-b-S-b-SA (acetate) image

View large 3D structure

Molecular Formula: C45 H54 O20

Natural Isotopic Abundance Mass: 914.89826

Mono-Isotopic Molecular Masses:

  • C12N14: 914.3208441754
  • C13N14: 959.4718118764
  • C12N15: 914.3208441754
  • C13N15: 959.4718118764

InChI String: InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/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(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC

Beilstein
S-b-S-b-SA (acetate)

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 193
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