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_1007

Graphical representations:

lignin_cw_compound_1007 image

Molecular Formula: C33 H34 O12

Natural Isotopic Abundance Mass: 622.61586

Mono-Isotopic Molecular Masses:

  • C12N14: 622.2050265566
  • C13N14: 655.315736204
  • C12N15: 622.2050265566
  • C13N15: 655.315736204

InCHi String: InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC

Beilstein
To be defined

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 1007
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.