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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_2016

Lignin_cw_compound_2016 synonyms

lignin_cw_compound_2016

Wikipedia:

Graphical representations:

lignin_cw_compound_2016 image

Molecular Formula: C38 H42 O13

Natural Isotopic Abundance Mass: 706.73228

Mono-Isotopic Molecular Masses:

  • C12N14: 706.2625414355
  • C13N14: 744.3900252719
  • C12N15: 706.2625414355
  • C13N15: 744.3900252719

InCHi String: InChI=1/C38H42O13/c1-8-46-37(42)18-13-28-12-16-32(34(21-28)44-6)51-38(29-14-17-30(49-26(4)41)35(22-29)45-7)36(23-48-25(3)40)50-31-15-11-27(20-33(31)43-5)10-9-19-47-24(2)39/h9-18,20-22,36,38H,8,19,23H2,1-7H3/b10-9+,18-13+/t36-,38+/m0/s1

Canonical and Isomeric SMILES: CCOC(C=CC1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)OC(C)=O)OC)[C@H](COC(C)=O)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC)=O

Beilstein
3-(4-{3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(3-acetoxypropenyl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl) acrylic acid ethyl 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 2016
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.