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Lignin_cw_compound_3002 synonyms



Graphical representations:

lignin_cw_compound_3002 image

View large 3D structure

Molecular Formula: C22 H22 O10

Natural Isotopic Abundance Mass: 446.40408

Mono-Isotopic Molecular Masses:

  • C12N14: 446.1212969272
  • C13N14: 468.1951033588
  • C12N15: 446.1212969272
  • C13N15: 468.1951033588

InChI String: InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3/t15-,16-,19-,20+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C(=CC(=C1)C4C3C(C(C2=CC(=C(C(=C2)OC)O)OC)OC3=O)C(=O)O4)OC)O

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 3002
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,