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Lignin_cw_compound_2004
Lignin_cw_compound_2004 synonyms
4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol
Molecular Formula: C20 H22 O6
Natural Isotopic Abundance Mass: 358.38508
Mono-Isotopic Molecular Masses:
- C12N14: 358.1416384388
- C13N14: 378.2087351948
- C12N15: 358.1416384388
- C13N15: 378.2087351948
InChI String: InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)O
Beilstein
4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol
PubChem Compound (CID): n/a
KEGG: Compound ID n/a
CAS Registry IDs: n/a
PDB Chemical Component n/a
NMR Lignin Database 2004
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