BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

khellin image

Molecular Formula: C14 H12 O5

Natural Isotopic Abundance Mass: 260.24208

Mono-Isotopic Molecular Masses:

  • C12N14: 260.0684734957
  • C13N14: 274.1154412249
  • C12N15: 260.0684734957
  • C13N15: 274.1154412249

InCHi String: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

canonical and isomeric SMILES: CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC

PUBCHEM iupac NAME
4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one

PUBCHEM iupac CAS NAME
4,9-dimethoxy-7-methyl-5-furo[3,2-g][1]benzopyranone

PubChem Substance (SID):   111677880   149675   87690917
PubChem Compound (CID):   3828
KEGG: Compound ID   C09010
CAS Registry IDs:   82-02-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 82-02-0   MMCD cq_05686   EINECS 201-392-8   NMRShiftDB 20191737   Beilstein Handbook Reference 5-19-06-00320   ChemIDplus 000082020   NIST 1207894933

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.