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_1023

Graphical representations:

lignin_cw_compound_1023 image

Molecular Formula: C32 H32 O11

Natural Isotopic Abundance Mass: 592.58988

Mono-Isotopic Molecular Masses:

  • C12N14: 592.1944618703
  • C13N14: 624.3018166799
  • C12N15: 592.1944618703
  • C13N15: 624.3018166799

InCHi String: InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+

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

Beilstein
3-(4-acetoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2- (2-methoxyphenoxy) propyl] phenyl ester

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 1023
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.