Biological Magnetic Resonance Data Bank

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

Phenyl Coumaran Biphenyl synonyms

Phenyl coumaran biphenyl


Graphical representations:

Phenyl coumaran biphenyl image

View large 3D structure

Molecular Formula: C40 H46 O8

Natural Isotopic Abundance Mass: 654.78844

Mono-Isotopic Molecular Masses:

  • C12N14: 654.3192684534
  • C13N14: 694.4534619654
  • C12N15: 654.3192684534
  • C13N15: 694.4534619654

InChI String: InChI=1S/C40H46O8/c1-9-11-23-13-27-21(3)37(47-39(27)33(15-23)45-7)25-17-29(35(41)31(19-25)43-5)30-18-26(20-32(44-6)36(30)42)38-22(4)28-14-24(12-10-2)16-34(46-8)40(28)48-38/h13-22,37-38,41-42H,9-12H2,1-8H3/t21-,22+,37-,38+

Canonical and Isomeric SMILES: SMILES_STRING

Phenyl coumaran biphenyl

PubChem Substance (SID):   111677981
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 170
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,