bmse010378 buddlenol A at BMRB

buddlenol A

buddlenol A; G-(t8?O?4)-S-(8?5)-G'; 3-(2-{4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)1-hydroxymethylethoxy]-3,5-dimethoxy-phenyl}-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl)-propenal

Molecular Formula: C31 H34 O11
Natural Isotopic Abundance Mass: 582.59506
Mono-Isotopic Molecular Masses: C12N14: 582.2101119345; C13N14: 613.3141119063; C12N15: 582.2101119345; C13N15: 613.3141119063

buddlenol A

InCHi String:
InChI=1/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+

Canonical and Isomeric SMILES:
COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CC=O)OC)O4)OC)O)O

Beilstein
buddlenol A

PubChem Substance (SID):   111678086
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3065
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.