BMRB

Biological Magnetic Resonance Data Bank


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

lignin_cw_compound_299

lignin_cw_compound_299 synonyms

beta-O-4, 5-O-4 trimer

Wikipedia:

Graphical representations:

lignin_cw_compound_299 image

Molecular Formula: C38 H46 O13

Natural Isotopic Abundance Mass: 710.76404

Mono-Isotopic Molecular Masses:

  • C12N14: 710.2938415639
  • C13N14: 748.4213254003
  • C12N15: 710.2938415639
  • C13N15: 748.4213254003

InCHi String: InChI=1S/C38H46O13/c1-10-12-26-13-15-31(32(17-26)43-7)50-35-20-28(29(11-2)47-23(4)40)19-34(45-9)38(35)51-36(21-46-22(3)39)37(49-25(6)42)27-14-16-30(48-24(5)41)33(18-27)44-8/h13-20,29,36-37H,10-12,21H2,1-9H3

Canonical and Isomeric SMILES: C(C(C(C1=C(C(=C(C(=C1[H])[H])OC2=C(C(=C(C(=C2OC(C(OC(C([H])([H])[H])=O)([H])[H])(C(C3=C(C(=C(C(=C3[H])[H])OC(C([H])([H])[H])=O)OC([H])([H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])C(C(C([H])([H])[H])([H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])([H])[H])([H])[H])([H])([H])[H]

Beilstein
beta-O-4, 5-O-4 trimer

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 299
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.