EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168410 - Myricetin 3-(3'',4''-diacetylrhamnoside)

ChEBI IDCHEBI:168410
ChEBI NameMyricetin 3-(3'',4''-diacetylrhamnoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O14
Net Charge0
Average Mass548.453
Monoisotopic Mass548.11661
SMILESCC(=O)OC1[C@@H](OC(C)=O)C(C)O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H]1O
InChIInChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3/t8?,20-,21-,24?,25-/m0/s1
InChIKeyHIVURPVQOPPNFN-VEWAEZPKSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Myricetin 3-(3'',4''-diacetylrhamnoside) (CHEBI:168410) is a flavonoids (CHEBI:72544)
Myricetin 3-(3'',4''-diacetylrhamnoside) (CHEBI:168410) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5S,6S)-4-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
Manual XrefsDatabases
24845154ChemSpider
LMPK12112466LIPID MAPS