EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169520 - Vicenin-1 6''-O-acetate

ChEBI IDCHEBI:169520
ChEBI NameVicenin-1 6''-O-acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H30O15
Net Charge0
Average Mass606.533
Monoisotopic Mass606.15847
SMILES[H][C@@]1(c2c(O)c([C@]3([H])OC(COC(C)=O)[C@@H](O)[C@H](O)C3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3/t13-,15?,19+,20-,23+,24?,25?,27+,28+/m1/s1
InChIKeyAIQCDEJOKQHKMO-MSLHOYQASA-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)
Vicenin-1 6''-O-acetate (CHEBI:169520) is a C-glycosyl compound (CHEBI:20857)
Vicenin-1 6''-O-acetate (CHEBI:169520) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24843337ChemSpider
LMPK12110283LIPID MAPS