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Lignin_cw_compound_3044 synonyms



Graphical representations:

lignin_cw_compound_3044 image

View large 3D structure

Molecular Formula: C24 H26 O10

Natural Isotopic Abundance Mass: 474.45724

Mono-Isotopic Molecular Masses:

  • C12N14: 474.1525970556
  • C13N14: 498.2331131628
  • C12N15: 474.1525970556
  • C13N15: 498.2331131628

InChI String: InChI=1S/C24H26O10/c1-13(25)30-11-16-8-20(29-5)24-21(9-16)33-23(22(34-24)12-31-14(2)26)17-6-7-18(32-15(3)27)19(10-17)28-4/h6-10,22-23H,11-12H2,1-5H3/t22-,23-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC1=CC(=C3C(=C1)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C(COC(C)=O)O3)OC

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 3044
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,