Biological Magnetic Resonance Data Bank

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


Ascochitine synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C15H16O5

Natural Isotopic Abundance Mass: 276.28454

Mono-Isotopic Molecular Masses:

  • C12N14: 276.099773612
  • C13N14: 291.150096182
  • C12N15: 276.099773612
  • C13N15: 291.150096182

InChI string: InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)/t7-/m0/s1

PubChem Compound (CID): 73486

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,