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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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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

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=1/C48H52O16/c1-27(49)57-19-9-10-31-11-15-39(41(20-31)53-5)63-45(26-58-28(2)50)48(34-14-17-38(62-30(4)52)43(23-34)55-7)64-40-18-13-33(22-44(40)56-8)47-36-25-59-46(35(36)24-60-47)32-12-16-37(61-29(3)51)42(21-32)54-6/h9-18,20-23,35-36,45-48H,19,24-26H2,1-8H3/b10-9+/t35-,36-,45+,46+,47+,48-/m1/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.