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_3042 synonyms



Graphical representations:

lignin_cw_compound_3042 image

Molecular Formula: C26 H26 O12

Natural Isotopic Abundance Mass: 530.47744

Mono-Isotopic Molecular Masses:

  • C12N14: 530.1424262998
  • C13N14: 556.2296520826
  • C12N15: 530.1424262998
  • C13N15: 556.2296520826

InCHi String: InChI=1/C26H26O12/c1-11(27)35-23-15(31-3)7-13(8-16(23)32-4)21-19-20(26(30)37-21)22(38-25(19)29)14-9-17(33-5)24(36-12(2)28)18(10-14)34-6/h7-10,19-22H,1-6H3

Canonical and Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1OC)C4C3C(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=O)C(=O)O4)OC.CC

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 3042
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.