Biological Magnetic Resonance Data Bank

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

(1R,3R,4R,5R)-(-)-Quinic Acid

Graphical representations:


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Molecular Formula: C7H12O6

Natural Isotopic Abundance Mass: 192.16658

Mono-Isotopic Molecular Masses:

  • C12N14: 192.0633881178
  • C13N14: 199.0868719824
  • C12N15: 192.0633881178
  • C13N15: 199.0868719824

InChI string: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1

CAS Registry number: 36413-60-2 77-95-2
CambridgeSoft Corporation: 8281
ChEBI: CHEBI:17521
ChemBank: Spectrum_001413
ChemIDplus: 000077952
DTP/NCI: 1115
EINECS: 201-072-8
KEGG Compound ID: C00296
MTDP: NSC59258
NIAID: 029766
PDB Compound ID: QIC
PubChem Compound (CID): 6508

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,