EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168048 - [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

ChEBI IDCHEBI:168048
ChEBI Name[2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H30O18S
Net Charge0
Average Mass686.597
Monoisotopic Mass686.11529
SMILESCC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(OC2OCC(O)(CO)C2OS(=O)(=O)O)C(O)C1O
InChIInChI=1S/C28H30O18S/c1-12(30)40-9-20-22(34)23(35)24(45-27-25(46-47(37,38)39)28(36,10-29)11-41-27)26(44-20)42-15-6-16(32)21-17(33)8-18(43-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-36H,9-11H2,1H3,(H,37,38,39)
InChIKeyKFXSEJJRYWBXPY-UHFFFAOYSA-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)
[2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CHEBI:168048) is a flavonoids (CHEBI:72544)
[2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CHEBI:168048) is a glycoside (CHEBI:24400)
IUPAC Name 
[3,4-dihydroxy-5-[4-hydroxy-4-(hydroxymethyl)-3-sulooxyoxolan-2-yl]oxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
HMDB0125356HMDB