Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Sinapic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C11H12O5

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+

PubChem Compound (CID): 637775
CAS Registry number: 530-59-6 7362-37-0
Thomson Pharma: 00059070
ChemIDplus: 007362370
Ambinter: STOCK1N-17013
ChEBI: CHEBI:15714
NIST: 351825418
DiscoveryGate: 637775
KEGG Compound ID: C00482
DTP/NCI: 59261
Sigma-Aldrich: 85429_FLUKA
NIAID: 024970
MMDB: 51888.21
PDB Compound ID: SXX

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,