Biological Magnetic Resonance Data Bank

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

Phenylcoumaran Biphenyl Acetate synonyms

Phenylcoumaran biphenyl acetate


Graphical representations:

Phenylcoumaran biphenyl acetate image

View large 3D structure

Molecular Formula: C44 H50 O10

Natural Isotopic Abundance Mass: 738.8618

Mono-Isotopic Molecular Masses:

  • C12N14: 738.340397826
  • C13N14: 782.4880106892
  • C12N15: 738.340397826
  • C13N15: 782.4880106892

InChI String: InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+

Canonical and Isomeric SMILES: SMILES_STRING

Phenylcoumaran biphenyl acetate

PubChem Substance (SID):   111677980
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 169
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,