Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_2045 synonyms



Graphical representations:

lignin_cw_compound_2045 image

View large 3D structure

Molecular Formula: C28 H36 O10

Natural Isotopic Abundance Mass: 532.57944

Mono-Isotopic Molecular Masses:

  • C12N14: 532.2308473766
  • C13N14: 560.324782835
  • C12N15: 532.2308473766
  • C13N15: 560.324782835

InChI String: InChI=1/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+

Canonical and Isomeric SMILES: CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC

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 2045
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,