BMRB

Biological Magnetic Resonance Data Bank


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

Coumestrol

Coumestrol synonyms

Coumestrol

Wikipedia:

Graphical representations:

Coumestrol image

View large 3D structure

Molecular Formula: C15H8O5

Natural Isotopic Abundance Mass: 268.22102

Mono-Isotopic Molecular Masses:

  • C12N14: 268.037173356
  • C13N14: 283.087495926
  • C12N15: 268.037173356
  • C13N15: 283.087495926

InChI String: InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5281707
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo CUE

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