EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185246 - Hexaacetylpyracanthoside

ChEBI IDCHEBI:185246
ChEBI NameHexaacetylpyracanthoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H34O17
Net Charge0
Average Mass702.618
Monoisotopic Mass702.17960
SMILESCC(=O)OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(OC(C)=O)c(OC(C)=O)c2)CC3=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3/t25?,28?,30-,31+,32?,33-/m1/s1
InChIKeyNJOSVEIEKGHQHF-SZNYORMKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Hexaacetylpyracanthoside (CHEBI:185246) is a flavonoids (CHEBI:72544)
Hexaacetylpyracanthoside (CHEBI:185246) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[[2-(3,4-diacetyloxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
Manual XrefsDatabases
LMPK12140369LIPID MAPS
24846444ChemSpider