Biological Magnetic Resonance Data Bank

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


Scopoletin synonyms



Graphical representations:

Scopoletin image

View large 3D structure

Molecular Formula: C10H8O4

Natural Isotopic Abundance Mass: 192.16812

Mono-Isotopic Molecular Masses:

  • C12N14: 192.042258736
  • C13N14: 202.075807116
  • C12N15: 192.042258736
  • C13N15: 202.075807116

InChI String: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3


PubChem Substance (SID):   n/a
PubChem Compound (CID):   5185
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_01128

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,