Biological Magnetic Resonance Data Bank

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

Biphenyl Methane synonyms

biphenyl methane


Graphical representations:

biphenyl methane image

View large 3D structure

Molecular Formula: C21 H28 O4

Natural Isotopic Abundance Mass: 344.44462

Mono-Isotopic Molecular Masses:

  • C12N14: 344.1987593872
  • C13N14: 365.269210981
  • C12N15: 344.1987593872
  • C13N15: 365.269210981

InChI String: InChI=1S/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3

Canonical and Isomeric SMILES: CCCC1=CC(=C(C(=C1)OC)O)CC2=C(C(=CC(=C2)CCC)OC)O

biphenyl methane

PubChem Substance (SID):   111678042
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 283
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,