| Number |
qtl-m1668 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
357.1 |
| Product ions(Q3) |
227.2 |
| Main fragments |
|
| Compound |
Gentiopicrin |
| Identification |
putative |
| class |
|
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:5321 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
20831-76-9;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
Gentiopicrin;; |
| Charge |
|
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C16H20O9;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
|
| InChI |
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1;; |
| InChIKey |
DUAGQYUORDTXOR-GPQRQXLASA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C09782 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
28 Jul 2014;; |
| Mass |
|
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
223439807;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
2;; |
| Synonyms |
Gentiopicroside;;Gentiopicrin;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
