Biological Magnetic Resonance Data Bank

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

Rosmarinic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C18H16O8

Natural Isotopic Abundance Mass: 360.31484

Mono-Isotopic Molecular Masses:

  • C12N14: 360.0845174904
  • C13N14: 378.1449045708
  • C12N15: 360.0845174904
  • C13N15: 378.1449045708

InChI string: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

PubChem Compound (CID): 5281792
CAS Registry number: 20283-92-5
Sigma-Aldrich: 536954_ALDRICH
ChEBI: CHEBI:50371
KEGG Compound ID: C10489
MMCD: cq_01188
MDL: MFCD00017740

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,