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_3012

Graphical representations:

lignin_cw_compound_3012 image

Molecular Formula: C37 H40 O14

Natural Isotopic Abundance Mass: 708.7051

Mono-Isotopic Molecular Masses:

  • C12N14: 708.2418059934
  • C13N14: 745.365934992
  • C12N15: 708.2418059934
  • C13N15: 745.365934992

InCHi String: InChI=1/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3

Canonical and Isomeric SMILES: CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O

Beilstein
Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}

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 3012
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.