BMRB

Biological Magnetic Resonance Data Bank


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

Flavone

Graphical representations:

Flavone image

View large 3D structure

Molecular Formula: C15 H10 O2

Natural Isotopic Abundance Mass: 222.2387

Mono-Isotopic Molecular Masses:

  • C12N14: 222.0680795652
  • C13N14: 237.1184021322
  • C12N15: 222.0680795652
  • C13N15: 237.1184021322

InChI String: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

canonical and isomeric SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
2-phenylchromen-4-one

PUBCHEM iupac TRADITIONAL NAME
flavone

PUBCHEM iupac CAS NAME
2-phenyl-1-benzopyran-4-one

PubChem Substance (SID):   144080946   894248   24894806
PubChem Compound (CID):   10680
KEGG: Compound ID   C10043
CAS Registry IDs:   525-82-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 525-82-6   MMCD cq_06712   MDL number MFCD00006825   Sigma-Aldrich F2003_SIAL   811 HMDB03075   ZINC ZINC00057674   NMRShiftDB 10016211   ChemDB 3969680   NIST Chemistry WebBook 2305128417

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, https://www.nature.com/articles/sdata201773