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CHEBI:188329 - Cyanidin-3-(2'-acetylrutinoside)

Default Structure
ChEBI IDCHEBI:188329
ChEBI NameCyanidin-3-(2'-acetylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H33O16
Net Charge+1
Average Mass637.567
Monoisotopic Mass637.17631
SMILESCC(=O)O[C@H]1C(O)[C@@H](O)C(C)O[C@H]1OCC1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H32O16/c1-10-21(35)24(38)27(42-11(2)30)29(41-10)40-9-20-22(36)23(37)25(39)28(45-20)44-19-8-14-16(33)6-13(31)7-18(14)43-26(19)12-3-4-15(32)17(34)5-12/h3-8,10,20-25,27-29,35-39H,9H2,1-2H3,(H3-,31,32,33,34)/p+1/t10?,20?,21-,22+,23-,24?,25?,27-,28+,29+/m0/s1
InChIKeyUWZBELLXMNIONJ-DWGFMEMFSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin-3-(2'-acetylrutinoside) (CHEBI:188329) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(2R,3S,5R)-2-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Manual XrefsDatabases
24842266ChemSpider
LMPK12010219LIPID MAPS