Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Syringin Acetate

Graphical representations:

Syringin acetate image

View large 3D structure

Molecular Formula: C27 H34 O14

Natural Isotopic Abundance Mass: 582.55046

Mono-Isotopic Molecular Masses:

  • C12N14: 582.1948558008
  • C13N14: 609.2854364214
  • C12N15: 582.1948558008
  • C13N15: 609.2854364214

InChI String: InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC

Syringin acetate

PubChem Substance (SID):   111677952
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 121
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,