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CHEBI:168119 - Acacetin 7-(4'''-acetylrutinoside)

ChEBI IDCHEBI:168119
ChEBI NameAcacetin 7-(4'''-acetylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H34O15
Net Charge0
Average Mass634.587
Monoisotopic Mass634.18977
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](OC(C)=O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)cc3o2)cc1
InChIInChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12?,21?,23-,24+,25-,26?,27?,28+,29-,30-/m1/s1
InChIKeyQZOBONFUOPKXNI-XBBPDVRASA-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)
Acacetin 7-(4'''-acetylrutinoside) (CHEBI:168119) is a flavonoids (CHEBI:72544)
Acacetin 7-(4'''-acetylrutinoside) (CHEBI:168119) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3R,4R,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Manual XrefsDatabases
LMPK12110453LIPID MAPS
24843492ChemSpider