BMRB

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:

rosmarinic acid image

Molecular Formula: C18 H16 O8

Natural Isotopic Abundance Mass: 360.31484

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

isomeric SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

PUBCHEM iupac NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid

PUBCHEM iupac CAS NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]propanoic acid

PubChem Substance (SID):   111677787   12672   50139366
PubChem Compound (CID):   5281792
KEGG: Compound ID   C10489
CAS Registry IDs:   20283-92-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 536954_ALDRICH   ChEBI CHEBI:50371   MMCD cq_01188   MDL MFCD00017740

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.