| SpectraBase Spectrum ID |
xxj0rLExbQ |
| Name |
(1R,3R,4R,5R)-(-)-Quinic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
36413-60-2; 77-95-2 |
| ChEBI ID |
17521 |
| Comments |
100 mM Quinic acid - Sigma-Aldrich
Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C7 H12 O6 |
| IUPAC Name |
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid; (3R,5R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid |
| InChI |
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 |
| InChIKey |
AAWZDTNXLSGCEK-FNKGTGPASA-N |
| KEGG Compound ID |
C00296 |
| KEGG Pathways |
PATH: ko00400 Phenylalanine, tyrosine and tryptophan biosynthesis |
| PubChem Compound ID |
6508 |
| SMILES |
C1C(C(C(CC1(C(=O)O)O)O)O)O; C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O |
| Source File Reference |
bmse000306 |
