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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_3042

Lignin_cw_compound_3042 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3042 image

View large 3D structure

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=1S/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/t19-,20-,21-,22+/m0/s1

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

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 3042
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773