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Lignin_cw_compound_2032 synonyms

G?-methoxy-4,4?-dihydroxy-3,3?-dimethoxy-B,B?-bicinnamic acid


Graphical representations:

lignin_cw_compound_2032 image

View large 3D structure

Molecular Formula: C21 H20 O8

Natural Isotopic Abundance Mass: 400.3787

Mono-Isotopic Molecular Masses:

  • C12N14: 400.1158176188
  • C13N14: 421.1862692126
  • C12N15: 400.1158176188
  • C13N15: 421.1862692126

InChI String: InChI=1S/C21H20O8/c1-27-18-10-12(4-6-16(18)22)8-14(20(24)25)15(21(26)29-3)9-13-5-7-17(23)19(11-13)28-2/h4-11,22-23H,1-3H3,(H,24,25)/b14-8-,15-9-

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(=O)OC)C(O)=O)O

G?-methoxy-4,4?-dihydroxy-3,3?-dimethoxy-B,B?-bicinnamic acid

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 2032
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,