| Number |
qtl-m0392 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
463.1233 |
| Exact mass(Da) |
463.1235 |
| Accurate mass error(ppm) |
0.41 |
| Molecular formula |
C22H23O11 |
| Ionization model |
protonated |
| Ret. Time(min) |
|
| Precursor ions(Q1) |
463.2 |
| Product ions(Q3) |
301 |
| Main fragments |
301.0, 286.1, 258.2 |
| Compound |
Peonidin 3-O-glucoside |
| Identification |
putative |
| class |
Flavonoid |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:74793 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
68795-37-9;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
3'-O-methylcyanidin 3-O-beta-D-glucoside;; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An anthocyanin cation that is the 3-O-beta-D-glucoside of methylcyanidin (peonidin).;; |
| DrugBank Database Links |
|
| Formulae |
C22H23O11;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl beta-D-glucopyranoside;; |
| InChI |
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1;; |
| InChIKey |
ZZWPMFROUHHAKY-OUUKCGNVSA-O;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C12141 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMPK12010233;; |
| Last Modified |
28 Jul 2014;; |
| Mass |
463.41140;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
163725689;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
24570272;;23957301;;22703561;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O;; |
| Secondary ChEBI ID |
CHEBI:31977;; |
| Star |
3;; |
| Synonyms |
peonidin 3-O-beta-D-glucoside;;Peonidin-3-glucoside;;Peonidin 3-O-glucoside;;Oxycoccicyanin;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
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