Detail Information

Number fl-m0474
Declustering Potential(DP)
Collision Energy(CE)
Observed mass(Da) 449.1077
Exact mass(Da)
Accurate mass error(ppm)
Molecular formula C21H21O11
Ionization model
Ret. Time(min)
Precursor ions(Q1)
Product ions(Q3)
Main fragments 287.1, 245.0, 231.2, 213.2, 137.1
Compound Cyanidin 3-O-glucoside
Identification standard
class
Organism
Reference
CV(%)
H2
ChEBI_ID CHEBI:30200
Agricola Citation Links
ArrayExpress Database Links
BRAND Names
Beilstein Registry Numbers
BioModels Database Links
CAS Registry Numbers 480-10-4;;
COMe Database Links
ChEBI ID
ChEBI Name kaempferol 3-O-glucoside;;
Charge 0;;
Chinese Abstracts Citation Links
CiteXplore Citation Links
Definition A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage.;;
DrugBank Database Links
Formulae C21H20O11;;
Gmelin Registry Numbers
INN
IUPAC Names 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;;
InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1;;
InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-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 LMPK12111725;;
Last Modified 28 Jul 2014;;
Mass 448.37690;;
MolBase Database Links
PDBeChem Database Links
Patent Database Links US2006240077;;
PubChem Database Links 8146244;;
PubMed Central Citation Links
PubMed Citation Links 22766709;;22489129;;22210036;;21466157;;21329934;;
RESID Database Links
Reactome Database Links
Rhea Database Links
SABIO-RK Database Links
SMILES OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O;;
Secondary ChEBI ID CHEBI:31745;;
Star 3;;
Synonyms kaempferol-3-O-beta-glucopyranoside;;Kaempferol 3-O-glucoside;;Kaempferol 3-O-beta-D-glucoside;;Astragalin;;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside;;4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2
UM-BBD compID Database Links
UniProt Database Links Q9LRQ8;;Q9LNE6;;Q940Z5;;
ChEBI Image