Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Syringylresinol Diacetate

Graphical representations:

Syringylresinol diacetate image

View large 3D structure

Molecular Formula: C26 H30 O10

Natural Isotopic Abundance Mass: 502.5104

Mono-Isotopic Molecular Masses:

  • C12N14: 502.183897184
  • C13N14: 528.2711229668
  • C12N15: 502.183897184
  • C13N15: 528.2711229668

InChI String: InChI=1/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1OC)C4C3COC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3CO4)OC

Syringylresinol diacetate

PubChem Substance (SID):   111677953
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 123
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,