Biological Magnetic Resonance Data Bank

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

Buddlenol E

Graphical representations:

buddlenol E image

View large 3D structure

Molecular Formula: C31 H36 O11

Natural Isotopic Abundance Mass: 584.61094

Mono-Isotopic Molecular Masses:

  • C12N14: 584.2257619987
  • C13N14: 615.3297619705
  • C12N15: 584.2257619987
  • C13N15: 615.3297619705

InChI String: InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28+,29-,30-/m1/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C=C3)O)OC)C4CO5)OC)O)O

buddlenol E

PubChem Substance (SID):   111678085
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3064
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,