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CHEBI:180738 - Cyanidin 3-O-(6''-acetyl-arabinoside)

Default Structure
ChEBI IDCHEBI:180738
ChEBI NameCyanidin 3-O-(6''-acetyl-arabinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H21O11
Net Charge+1
Average Mass461.399
Monoisotopic Mass461.10784
SMILESCC(=O)OC[C@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H20O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-20,22,28-29H,8H2,1H3,(H3-,24,25,26,27)/p+1/t18-,19-,20+,22+/m1/s1
InChIKeyLKLWQWKPLGSQMZ-JBPLPALLSA-O
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)
Cyanidin 3-O-(6''-acetyl-arabinoside) (CHEBI:180738) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(2R,3S,4S,5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
Manual XrefsDatabases
30776743ChemSpider
HMDB0029238HMDB