BMRB

Biological Magnetic Resonance Data Bank


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

sinapinic acid

Graphical representations:

sinapinic acid image

Molecular Formula: C11 H12 O5

Natural Isotopic Abundance Mass: 224.20998

Mono-Isotopic Molecular Masses:

  • C12N14: 224.0684734957
  • C13N14: 235.1053767115
  • C12N15: 224.0684734957
  • C13N15: 235.1053767115

InCHi String: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O

isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

PUBCHEM iupac NAME
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid

PubChem Substance (SID):   111677751   7890641   3765
PubChem Compound (CID):   637775
KEGG: Compound ID   C00482
CAS Registry IDs:   530-59-6
PDB Chemical Component   SXX
Miscellaneous Databases and IDs:   ChEBI CHEBI:15714   ZINC ZINC00153654   SMID SXX   ChemSpider 553361   NMRShiftDB 20035521   NIST Chemistry WebBook 351825418   MMCD cq_00339

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.