EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169388 - Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside

Default Structure
ChEBI IDCHEBI:169388
ChEBI NameApigenin 7-(4'',6''-diacetylalloside)-4'-alloside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H34O17
Net Charge0
Average Mass678.596
Monoisotopic Mass678.17960
SMILESCC(=O)OCC1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)cc4)oc3c2)C(O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O17/c1-12(33)42-11-22-29(43-13(2)34)26(39)28(41)31(48-22)45-16-7-17(35)23-18(36)9-19(46-20(23)8-16)14-3-5-15(6-4-14)44-30-27(40)25(38)24(37)21(10-32)47-30/h3-9,21-22,24-32,35,37-41H,10-11H2,1-2H3/t21?,22?,24-,25?,26-,27?,28?,29-,30-,31-/m1/s1
InChIKeyJBQUODZYFWCFIH-IGHFJINBSA-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)
Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside (CHEBI:169388) is a flavonoids (CHEBI:72544)
Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside (CHEBI:169388) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4R,6S)-3-acetyloxy-4,5-dihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24843442ChemSpider
LMPK12110388LIPID MAPS