| Number |
qtl-m1846 |
| 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) |
433.1 |
| Product ions(Q3) |
271.1 |
| Main fragments |
|
| Compound |
Pelargonidin-3-O-glucoside |
| Identification |
putative |
| class |
Anthocyanin |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:31967 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
3919123;;1672351;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
18466-51-8;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
pelargonidin 3-O-beta-D-glucoside;; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position.;; |
| DrugBank Database Links |
|
| Formulae |
C21H21O10;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium;; |
| InChI |
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1;; |
| InChIKey |
ABVCUBUIXWJYSE-GQUPQBGVSA-O;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C12137 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMPK12010016;; |
| Last Modified |
09 Mar 2015;; |
| Mass |
433.38544;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
8147839;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
15656691;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
callistephin;;Pelargonidin-3-glucoside;;Pelargonidin-3-glucopyranoside;;Pelargonidin 3-glucoside;;Pelargonidin 3-O-glucoside;;Pelargonidin 3-O-beta-D-glucoside;;3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride;;3-(beta-D |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZWB4;;Q9LR73;;Q8GSN8;;Q5NTH0;;B2NID7;; |
| ChEBI Image |
 |
| |
|
