BMRB

Biological Magnetic Resonance Data Bank


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

Esculetin

Graphical representations:

Esculetin image

Molecular Formula: C9 H6 O4

Natural Isotopic Abundance Mass: 178.14154

Mono-Isotopic Molecular Masses:

  • C12N14: 178.026608681
  • C13N14: 187.0568022212
  • C12N15: 178.026608681
  • C13N15: 187.0568022212

InCHi String:

canonical and isomeric SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
6,7-dihydroxychromen-2-one

PUBCHEM iupac TRADITIONAL NAME
esculetin

PUBCHEM iupac CAS NAME
6,7-dihydroxy-1-benzopyran-2-one

PUBCHEM iupac SYSTEMATIC NAME
6,7-bis(oxidanyl)chromen-2-one

PubChem Substance (SID):   144080987   24854815   10436103
PubChem Compound (CID):   5281416
KEGG: Compound ID   C09263
CAS Registry IDs:   305-01-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 305-01-1   MMCD cq_05938   Beilstein Registry Number 152788   EC Number 206-161-5   MDL number MFCD00006874   Sigma-Aldrich 246573_ALDRICH   NMRShiftDB 10016210   NIST 2728149847

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.