Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Buddlenol A

Graphical representations:

buddlenol A image

View large 3D structure

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

InChI String: InChI=1S/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+/t21-,27-,28-,29+/m0/s1

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

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.

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,