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

Graphical representations:

(1R,3R,4R,5R)-(-)-Quinic acid image

View large 3D structure

Molecular Formula: C7 H12 O6

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

canonical SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O

isomeric SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

PUBCHEM iupac CAS NAME
(3R,5R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

PubChem Substance (SID):   107564   11341690   11361873
PubChem Compound (CID):   6508
KEGG: Compound ID   C00296
CAS Registry IDs:   36413-60-2   77-95-2
PDB Chemical Component   QIC
Miscellaneous Databases and IDs:   CambridgeSoft Corporation 8281   ChEBI CHEBI:17521   ChemBank Spectrum_001413   ChemIDplus 000077952   DTP/NCI 1115   EINECS 201-072-8   MTDP NSC59258   NIAID 029766

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