BMRB

Biological Magnetic Resonance Data Bank


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

Chicoric Acid

Chicoric Acid bmse001261 - Data

Chicoric Acid synonyms

Wikipedia:

Graphical representations:

Chicoric Acid image

View large 3D structure

Molecular Formula: C22H18O12

Natural Isotopic Abundance Mass: 474.37112

Mono-Isotopic Molecular Masses:

  • C12N14: 474.079826016
  • C13N14: 496.153632452
  • C12N15: 474.079826016
  • C13N15: 496.153632452

InChI String: InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   65018
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo GKP

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