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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Lignin_cw_compound_2059

Lignin_cw_compound_2059 synonyms

Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)

Wikipedia:

Graphical representations:

lignin_cw_compound_2059 image

View large 3D structure

Molecular Formula: C50 H56 O16

Natural Isotopic Abundance Mass: 912.97004

Mono-Isotopic Molecular Masses:

  • C12N14: 912.3568357512
  • C13N14: 962.5245776412
  • C12N15: 912.3568357512
  • C13N15: 962.5245776412

InChI String: InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@H]6[C@@H]5CO[C@@H](C4=CC(=C(C=C4)OC(C)=O)OC)[C@@H]5CO6)OC)OC

Beilstein
Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)

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 2059
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