| Number |
mr1160 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
1.58 |
| Precursor ions(Q1) |
193.1 |
| Product ions(Q3) |
111.0 |
| Main fragments |
111.0 |
| Compound |
Quinic acid |
| Identification |
standard |
| class |
Polyol |
| Organism |
|
| Reference |
|
| CV(%) |
41.39 |
| H2 |
0.12 |
| ChEBI_ID |
CHEBI:36124 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
2212410;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
(+)-quinic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
The (+)-enantiomer of quinic acid.;; |
| DrugBank Database Links |
|
| Formulae |
C7H12O6;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid;;(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic 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+/m0/s1;; |
| InChIKey |
AAWZDTNXLSGCEK-DRMQKGJZSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
08 Jul 2014;; |
| Mass |
192.16658;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
26744248;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
|
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
