BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Acetylated P-gluco Cinnamic Acid

Acetylated P-gluco Cinnamic Acid synonyms

acetylated p-gluco cinnamic acid

Wikipedia:

Graphical representations:

acetylated p-gluco cinnamic acid image

View large 3D structure

Molecular Formula: C23 H26 O12

Natural Isotopic Abundance Mass: 494.44534

Mono-Isotopic Molecular Masses:

  • C12N14: 494.1424262998
  • C13N14: 517.2195875692
  • C12N15: 494.1424262998
  • C13N15: 517.2195875692

InChI String: InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
acetylated p-gluco cinnamic acid

PubChem Substance (SID):   111677972
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 158
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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