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

Sinapinic Acid bmse000594 - Data bmse010209 - Data

Sinapinic_acid synonyms

SINAPINATE; Sinapate; SXX; Sinapic acid; (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid; Sinapinic acid; (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid; (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid; 3,5-Dimethoxy-4-hydroxycinnamic acid; 2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-

Wikipedia:

Graphical representations:

sinapinic_acid

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
ChEBI: CHEBI:15714
ZINC: ZINC00153654
SMID: SXX
ChemSpider: 553361
NMRShiftDB: 20035521
KEGG Compound ID: C00482
NIST Chemistry WebBook: 351825418
MMCD: cq_00339
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, https://www.nature.com/articles/sdata201773)