Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_2078 synonyms

G-p-coumaroylated syringylglycerol-?04-guaiacyl ether


Graphical representations:

lignin_cw_compound_2078 image

View large 3D structure

Molecular Formula: C27 H28 O9

Natural Isotopic Abundance Mass: 496.50582

Mono-Isotopic Molecular Masses:

  • C12N14: 496.1733324977
  • C13N14: 523.2639131183
  • C12N15: 496.1733324977
  • C13N15: 523.2639131183

InChI String: InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26+/m1/s1

Canonical and Isomeric SMILES: COC1=CC=CC=C1O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O

G-p-coumaroylated syringylglycerol-?04-guaiacyl ether

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 2078
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,