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CHEBI:180741 - Malvidin 3-galactoside

Default Structure
ChEBI IDCHEBI:180741
ChEBI NameMalvidin 3-galactoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25O12.Cl
Net Charge0
Average Mass528.894
Monoisotopic Mass528.10345
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.[Cl-]
InChIInChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
InChIKeyYDIKCZBMBPOGFT-PWUSVEHZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
ChEBI Ontology
Outgoing Relation(s)
Malvidin 3-galactoside (CHEBI:180741) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
Manual XrefsDatabases
85201ChemSpider
Registry NumbersSources
CAS:30113-37-2ChemIDplus