BMRB

Biological Magnetic Resonance Data Bank


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

Methoxsalen

Graphical representations:

Methoxsalen image

View large 3D structure

Molecular Formula: C12H8O4

Natural Isotopic Abundance Mass: 216.18952

Mono-Isotopic Molecular Masses:

  • C12N14: 216.042258736
  • C13N14: 228.082516792
  • C12N15: 216.042258736
  • C13N15: 228.082516792

InChI String: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   4114
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo 8MO

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