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Biological Magnetic Resonance Data Bank


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Lignin_cw_compound_3055

Lignin_cw_compound_3055 bmse010512 - Data

Lignin_cw_compound_3055 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3055 image

View large 3D structure

Molecular Formula: C27 H30 O8

Natural Isotopic Abundance Mass: 482.5223

Mono-Isotopic Molecular Masses:

  • C12N14: 482.1940679398
  • C13N14: 509.2846485604
  • C12N15: 482.1940679398
  • C13N15: 509.2846485604

InChI String: InChI=1/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3

Canonical and Isomeric SMILES: CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O

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 3055
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