| Number |
mr1201 |
| Declustering Potential(DP) |
40 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
5.21 |
| Precursor ions(Q1) |
449.1 |
| Product ions(Q3) |
287.0 |
| Main fragments |
287.0, 245.0, 231.3, 213.3, 137.1 |
| Compound |
Cyanidin 3-O-glucoside |
| Identification |
standard |
| class |
Anthocyanin |
| Organism |
|
| Reference |
|
| CV(%) |
392.42 |
| H2 |
0.88 |
| ChEBI_ID |
CHEBI:28426 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
cyanidin 3-O-beta-D-glucoside;; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An anthocyanin cation that is a cyanidin cation linked to a beta-D-glucosyl moiety at position 3.;; |
| DrugBank Database Links |
|
| Formulae |
C21H21O11;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside;; |
| InChI |
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1;; |
| InChIKey |
RKWHWFONKJEUEF-GQUPQBGVSA-O;; |
| 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 |
LMPK12010110;; |
| Last Modified |
23 Oct 2015;; |
| Mass |
449.38484;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
24775688;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
12044949;; |
| 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)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O;; |
| Secondary ChEBI ID |
CHEBI:23429;;CHEBI:3974;; |
| Star |
3;; |
| Synonyms |
Kuromamine;;Glucocyanidin;;Cyanidol 3-glucoside;;Cyanidin 3-monoglucoside;;Cyanidin 3-O-glucoside;;Cyanidin 3-O-beta-D-glucoside;;Chrysontemin;;Chrysanthemin;;Asterin?;;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9LVW3;;Q8GSN8;;Q5NTH0;;E3W9M3;;E3W9M2;; |
| ChEBI Image |
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